Centrinone-B

CAT: 0607-BA4415-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4415-50Size:50 mg

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CAS Number

1798871-31-4

Form

A solid

Molecular Formula

C27H27F2N7O5S2

Molecular Weight

631.67

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Centrinone-B

CAS Number	1798871-31-4
PubChem CID	118704753
IUPAC Name	2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
Molecular Formula	C27H27F2N7O5S2
Molecular Weight	631.7
XLogP	5.5
Topological Polar Surface Area	193
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Heavy Atom Count	43
Formal Charge	0
Complexity	1030

SMILES

CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCCCC5)OC

InChI

InChI=1S/C27H27F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,30,31,32,33,34)

InChIKey

UPZNTUYHCRQOIQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1798871-31-4

CID: 118704753

Formula: C27H27F2N7O5S2

MW: 631.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	631.7
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	631.14831566
Monoisotopic Mass	631.14831566
Topological Polar Surface Area	193 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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