3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

C47H56N16O4 — CID 158476537

IUPAC3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C.Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.NCC1CC1
InChIInChI=1S/C23H26N8O2.C20H21N7O2.C4H9N/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33;1-12(28)17-24-16-18(25(17)2)21-11-22-19(16)26-9-7-13(8-10-26)27-15-6-4-3-5-14(15)23-20(27)29;5-3-4-1-2-4/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33);3-6,11,13H,7-10H2,1-2H3,(H,23,29);4H,1-3,5H2
InChIKeyHGZVPOPYKYCRTO-UHFFFAOYSA-N
MW909.07 g/mol
LogP4.39
Rot. Bonds9

About 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 158476537) has the molecular formula C47H56N16O4 and a molecular weight of 909.07 g/mol. Its IUPAC name is 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound Name3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
PubChem CID158476537
Molecular FormulaC47H56N16O4
Molecular Weight909.07 g/mol
Exact Mass908.47
IUPAC Name3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C.Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.NCC1CC1
InChIInChI=1S/C23H26N8O2.C20H21N7O2.C4H9N/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33;1-12(28)17-24-16-18(25(17)2)21-11-22-19(16)26-9-7-13(8-10-26)27-15-6-4-3-5-14(15)23-20(27)29;5-3-4-1-2-4/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33);3-6,11,13H,7-10H2,1-2H3,(H,23,29);4H,1-3,5H2
InChIKeyHGZVPOPYKYCRTO-UHFFFAOYSA-N
XLogP4.39
TPSA241.45 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.07
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide with MolForge

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Related Compounds

9-methyl-N-(cyclopropylmethyl)-6-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]-9H-purine-8-carboxamide
CID 56948204
N-(cyclopropylmethyl)-6-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide
CID 56947430
N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide
CID 56948575
9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 56948926
9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 66799756
N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66799881
N-(2-methylpropyl)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 66800262
3-[1-[8-[(3R)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66801956
3-[1-[8-(3,3-difluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66802113
3-[1-[8-[(3S)-3-fluoropyrrolidine-1-carbonyl]-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66803914
N-(cyclopropylmethyl)-6-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-9-methylpurine-8-carboxamide
CID 66803921
N-(2,2-difluoropropyl)-9-ethyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66806510

Frequently Asked Questions

What is the IUPAC name of 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 158476537) is 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is CC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C.Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.NCC1CC1.
What is the InChIKey of 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The InChIKey is HGZVPOPYKYCRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2.C20H21N7O2.C4H9N/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33;1-12(28)17-24-16-18(25(17)2)21-11-22-19(16)26-9-7-13(8-10-26)27-15-6-4-3-5-14(15)23-20(27)29;5-3-4-1-2-4/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33);3-6,11,13H,7-10H2,1-2H3,(H,23,29);4H,1-3,5H2.
What are the key properties of 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 909.07 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(8-acetyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;cyclopropylmethanamine;N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 158476537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).