N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C29H35N7O — CID 10278509

IUPACN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C29H35N7O/c1-19(2)36-18-31-26-27(30-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)34-29(35-28(26)36)33-25-15-13-24(14-16-25)32-20(3)37/h4-12,18-19,24-25H,13-17H2,1-3H3,(H,32,37)(H2,30,33,34,35)
InChIKeyAWGRYCGTTALCEN-UHFFFAOYSA-N
MW497.65 g/mol
LogP5.55
Rot. Bonds8

About N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 10278509) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID10278509
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C29H35N7O/c1-19(2)36-18-31-26-27(30-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)34-29(35-28(26)36)33-25-15-13-24(14-16-25)32-20(3)37/h4-12,18-19,24-25H,13-17H2,1-3H3,(H,32,37)(H2,30,33,34,35)
InChIKeyAWGRYCGTTALCEN-UHFFFAOYSA-N
XLogP5.55
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 10278509) is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is AWGRYCGTTALCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-19(2)36-18-31-26-27(30-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)34-29(35-28(26)36)33-25-15-13-24(14-16-25)32-20(3)37/h4-12,18-19,24-25H,13-17H2,1-3H3,(H,32,37)(H2,30,33,34,35).
What are the key properties of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 497.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 10278509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).