3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C16H21N7O — CID 75060862

IUPAC3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)c1nc(N)nc2[nH]ccc12
InChIInChI=1S/C16H21N7O/c1-10-5-8-23(13(24)3-6-17)9-12(10)22(2)15-11-4-7-19-14(11)20-16(18)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyQWPDMNSQGAORIB-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.13
Rot. Bonds3

About 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 75060862) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID75060862
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)CC1N(C)c1nc(N)nc2[nH]ccc12
InChIInChI=1S/C16H21N7O/c1-10-5-8-23(13(24)3-6-17)9-12(10)22(2)15-11-4-7-19-14(11)20-16(18)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyQWPDMNSQGAORIB-UHFFFAOYSA-N
XLogP1.13
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 90744869
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile)
CID 167673857
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[(3R,4R)-3-[(5,6-diaminopyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 67965311
3-[(4R)-4-methyl-3-[3-oxopent-4-enyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263523
1-[2-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]cyclopropane-1-carbonitrile
CID 126513932
propan-2-yl 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595579

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 75060862) is 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)CC1N(C)c1nc(N)nc2[nH]ccc12.
What is the InChIKey of 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is QWPDMNSQGAORIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-10-5-8-23(13(24)3-6-17)9-12(10)22(2)15-11-4-7-19-14(11)20-16(18)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 327.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 75060862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).