1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide

C29H30ClN7O3 — CID 171532447

IUPAC1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCC(C)(O)COc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)cc3)n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H30ClN7O3/c1-28(2,39)17-40-27-34-24(36-14-12-29(3,13-15-36)26(32)38)22-25(35-27)37(21-10-8-20(30)9-11-21)23(33-22)19-6-4-18(16-31)5-7-19/h4-11,39H,12-15,17H2,1-3H3,(H2,32,38)
InChIKeyLXPBMUPVWWIPSB-UHFFFAOYSA-N
MW560.06 g/mol
LogP4.25
Rot. Bonds7

About 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide

1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532447) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
PubChem CID171532447
Molecular FormulaC29H30ClN7O3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Name1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCC(C)(O)COc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)cc3)n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H30ClN7O3/c1-28(2,39)17-40-27-34-24(36-14-12-29(3,13-15-36)26(32)38)22-25(35-27)37(21-10-8-20(30)9-11-21)23(33-22)19-6-4-18(16-31)5-7-19/h4-11,39H,12-15,17H2,1-3H3,(H2,32,38)
InChIKeyLXPBMUPVWWIPSB-UHFFFAOYSA-N
XLogP4.25
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.06
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532412
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532486
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532541
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate
CID 46175040
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide
CID 126806981

Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532447) is 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide is CC(C)(O)COc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)cc3)n(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?
The InChIKey is LXPBMUPVWWIPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-28(2,39)17-40-27-34-24(36-14-12-29(3,13-15-36)26(32)38)22-25(35-27)37(21-10-8-20(30)9-11-21)23(33-22)19-6-4-18(16-31)5-7-19/h4-11,39H,12-15,17H2,1-3H3,(H2,32,38).
What are the key properties of 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?
1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 560.06 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).