4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C32H32N6O3 — CID 134214671

IUPAC4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(OCc6ccccc6)c5)nc43)CC2)c1
InChIInChI=1S/C32H32N6O3/c1-40-26-11-6-10-24(18-26)35-32(39)22-13-15-25(16-14-22)38-20-34-28-29(33)36-30(37-31(28)38)23-9-5-12-27(17-23)41-19-21-7-3-2-4-8-21/h2-12,17-18,20,22,25H,13-16,19H2,1H3,(H,35,39)(H2,33,36,37)
InChIKeyPPGOIXYYHSBREM-UHFFFAOYSA-N
MW548.65 g/mol
LogP6.03
Rot. Bonds8

About 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214671) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214671
Molecular FormulaC32H32N6O3
Molecular Weight548.65 g/mol
Exact Mass548.25
IUPAC Name4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(OCc6ccccc6)c5)nc43)CC2)c1
InChIInChI=1S/C32H32N6O3/c1-40-26-11-6-10-24(18-26)35-32(39)22-13-15-25(16-14-22)38-20-34-28-29(33)36-30(37-31(28)38)23-9-5-12-27(17-23)41-19-21-7-3-2-4-8-21/h2-12,17-18,20,22,25H,13-16,19H2,1H3,(H,35,39)(H2,33,36,37)
InChIKeyPPGOIXYYHSBREM-UHFFFAOYSA-N
XLogP6.03
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
CID 134214697
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214617
4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214691
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 166628711
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
4-amino-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 60848992
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
1-carbamimidoyl-N-[3-[(4-phenylphenyl)methoxy]phenyl]piperidine-4-carboxamide;hydrochloride
CID 25224185
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214671) is 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(OCc6ccccc6)c5)nc43)CC2)c1.
What is the InChIKey of 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is PPGOIXYYHSBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-40-26-11-6-10-24(18-26)35-32(39)22-13-15-25(16-14-22)38-20-34-28-29(33)36-30(37-31(28)38)23-9-5-12-27(17-23)41-19-21-7-3-2-4-8-21/h2-12,17-18,20,22,25H,13-16,19H2,1H3,(H,35,39)(H2,33,36,37).
What are the key properties of 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).