[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C31H38N8O2 — CID 24762171

IUPAC[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)
InChIKeyCDGYCFORXUDBOE-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.27
Rot. Bonds8

About [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762171) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762171
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1
InChIInChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37)
InChIKeyCDGYCFORXUDBOE-UHFFFAOYSA-N
XLogP5.27
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706738
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(3-benzyloxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762167
{4-[2-trans-(4-Amino-cyclohexylamino)-9-benzo[1,3]dioxol-5-yl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762168
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[6-[4-(trifluoromethoxy)phenyl]-7H-purin-2-yl]amino]benzamide
CID 118706739
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
2-(4-Ethoxyanilino)-N,N-diethyl-1-isopentyl-1H-benzimidazole-5-carboxamide
CID 10224082

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762171) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is CCOc1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is CDGYCFORXUDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-2-41-26-16-14-25(15-17-26)39-20-33-27-28(36-31(37-29(27)39)35-24-12-8-22(32)9-13-24)34-23-10-6-21(7-11-23)30(40)38-18-4-3-5-19-38/h6-7,10-11,14-17,20,22,24H,2-5,8-9,12-13,18-19,32H2,1H3,(H2,34,35,36,37).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 554.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-ethoxyphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).