Name: Name:3-((3R,4S)-4-Methyl-3-(Methyl(7H-pyrrolo[2,3-d]pyriMidin-4-yl)aMino)piperidin-1-yl)-3-oxopropanenitrile
Brand: Angene
SKU: AG008T9A
Rating: 90 (10 reviews)

3-((3R,4S)-4-Methyl-3-(Methyl(7H-pyrrolo[2,3-d]pyriMidin-4-yl)aMino)piperidin-1-yl)-3-oxopropanenitrile

CAS No.:

1092578-46-5

Catalog Number:

AG008T9A

Molecular Formula:

C16H20N6O

Molecular Weight:

312.3696

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Product Description

Catalog Number:

AG008T9A

Chemical Name:

3-((3R,4S)-4-Methyl-3-(Methyl(7H-pyrrolo[2,3-d]pyriMidin-4-yl)aMino)piperidin-1-yl)-3-oxopropanenitrile

CAS Number:

1092578-46-5

Molecular Formula:

C16H20N6O

Molecular Weight:

312.3696

MDL Number:

MFCD23160057

IUPAC Name:

3-[(3R,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

InChI:

InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m0/s1

InChI Key:

UJLAWZDWDVHWOW-AAEUAGOBSA-N

SMILES:

N#CCC(=O)N1CC[C@@H]([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C

Properties

Complexity:

488

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

312.17g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

312.377g/mol

Monoisotopic Mass:

312.17g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

88.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Examining the chirality, conformation and selective kinase inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550).	Journal of medicinal chemistry 20081225