PF-17

CAT: 0127-BUP11629-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11629-03Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2697145-21-2

Purity

=98%

Smiles

O(C1=CC(N2CCC(NC(OC(C)(C)C)=O)CC2)=NC=N1)C3=CC=C(S(C)(=O)=O)C=C3

Chemical Information

1,1-Dimethylethyl N-[1-[6-[4-(methylsulfonyl)phenoxy]-4-pyrimidinyl]-4-piperidinyl]carbamate

CAS Number	2697145-21-2
PubChem CID	156779523
IUPAC Name	tert-butyl N-[1-[6-(4-methylsulfonylphenoxy)pyrimidin-4-yl]piperidin-4-yl]carbamate
Molecular Formula	C21H28N4O5S
Molecular Weight	448.5
XLogP	3
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	690

SMILES

CC(C)(C)OC(=O)NC1CCN(CC1)C2=CC(=NC=N2)OC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(26)24-15-9-11-25(12-10-15)18-13-19(23-14-22-18)29-16-5-7-17(8-6-16)31(4,27)28/h5-8,13-15H,9-12H2,1-4H3,(H,24,26)

InChIKey

HBDGGTOUYDMLKG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2697145-21-2

CID: 156779523

Formula: C21H28N4O5S

MW: 448.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	448.5
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	448.17804118
Monoisotopic Mass	448.17804118
Topological Polar Surface Area	119 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	690
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