1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide

C29H30ClN9O2 — CID 171532412

IUPAC1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(c2nc(N3CCC[C@H]3CO)nc3c2nc(-c2ccc(C#N)nc2)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30ClN9O2/c1-29(27(32)41)10-13-37(14-11-29)25-23-26(36-28(35-25)38-12-2-3-22(38)17-40)39(21-8-5-19(30)6-9-21)24(34-23)18-4-7-20(15-31)33-16-18/h4-9,16,22,40H,2-3,10-14,17H2,1H3,(H2,32,41)/t22-/m0/s1
InChIKeyLYITYQSWYGHPDT-QFIPXVFZSA-N
MW572.07 g/mol
LogP3.46
Rot. Bonds6

About 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532412) has the molecular formula C29H30ClN9O2 and a molecular weight of 572.07 g/mol. Its IUPAC name is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide
PubChem CID171532412
Molecular FormulaC29H30ClN9O2
Molecular Weight572.07 g/mol
Exact Mass571.22
IUPAC Name1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(N)=O)CCN(c2nc(N3CCC[C@H]3CO)nc3c2nc(-c2ccc(C#N)nc2)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30ClN9O2/c1-29(27(32)41)10-13-37(14-11-29)25-23-26(36-28(35-25)38-12-2-3-22(38)17-40)39(21-8-5-19(30)6-9-21)24(34-23)18-4-7-20(15-31)33-16-18/h4-9,16,22,40H,2-3,10-14,17H2,1H3,(H2,32,41)/t22-/m0/s1
InChIKeyLYITYQSWYGHPDT-QFIPXVFZSA-N
XLogP3.46
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532457
1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532440
1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532447
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532480
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
2-[1-(6-cyano-3-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 115487257
[(2S)-1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
CID 71199867
5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129487722
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103833912
[(2R)-1-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylpyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 97044430
5-(4,4-dimethylazepan-1-yl)pyridine-2-carbonitrile
CID 79839803

Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532412) is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide is CC1(C(N)=O)CCN(c2nc(N3CCC[C@H]3CO)nc3c2nc(-c2ccc(C#N)nc2)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide?
The InChIKey is LYITYQSWYGHPDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30ClN9O2/c1-29(27(32)41)10-13-37(14-11-29)25-23-26(36-28(35-25)38-12-2-3-22(38)17-40)39(21-8-5-19(30)6-9-21)24(34-23)18-4-7-20(15-31)33-16-18/h4-9,16,22,40H,2-3,10-14,17H2,1H3,(H2,32,41)/t22-/m0/s1.
What are the key properties of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide?
1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 572.07 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).