RET-IN-7

CAT: 0607-BA9006-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA9006-5Size:5 mg

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

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CAS Number

2763386-05-4

Form

A solid

Molecular Formula

C22H24ClFN6O2

Molecular Weight

458.92

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Ret-IN-7

CAS Number	2763386-05-4
PubChem CID	162641050
IUPAC Name	methyl N-[4-[4-amino-5-(5-amino-4-chloro-2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-bicyclo[2.2.2]octanyl]carbamate
Molecular Formula	C22H24ClFN6O2
Molecular Weight	458.9
XLogP	3
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	706

SMILES

COC(=O)NC12CCC(CC1)(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=C(C=C5F)Cl)N

InChI

InChI=1S/C22H24ClFN6O2/c1-32-20(31)29-21-2-5-22(6-3-21,7-4-21)30-10-13(17-18(26)27-11-28-19(17)30)12-8-16(25)14(23)9-15(12)24/h8-11H,2-7,25H2,1H3,(H,29,31)(H2,26,27,28)

InChIKey

FJTQBVRKZLEDPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2763386-05-4

CID: 162641050

Formula: C22H24ClFN6O2

MW: 458.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	458.9
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	458.1633299
Monoisotopic Mass	458.1633299
Topological Polar Surface Area	121 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	706
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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