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

C30H37N7O — CID 20609914

IUPACN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H37N7O/c1-4-26(38)33-24-14-16-25(17-15-24)34-30-35-28(27-29(36-30)37(19-32-27)20(2)3)31-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22/h5-13,19-20,24-25H,4,14-18H2,1-3H3,(H,33,38)(H2,31,34,35,36)
InChIKeyWPIDOKZKRXHKEX-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.94
Rot. Bonds9

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

N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide (PubChem CID 20609914) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide
PubChem CID20609914
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H37N7O/c1-4-26(38)33-24-14-16-25(17-15-24)34-30-35-28(27-29(36-30)37(19-32-27)20(2)3)31-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22/h5-13,19-20,24-25H,4,14-18H2,1-3H3,(H,33,38)(H2,31,34,35,36)
InChIKeyWPIDOKZKRXHKEX-UHFFFAOYSA-N
XLogP5.94
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.94
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]propanamide?
The IUPAC name of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide (CID 20609914) is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide is CCC(=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]propanamide?
The InChIKey is WPIDOKZKRXHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-4-26(38)33-24-14-16-25(17-15-24)34-30-35-28(27-29(36-30)37(19-32-27)20(2)3)31-18-21-10-12-23(13-11-21)22-8-6-5-7-9-22/h5-13,19-20,24-25H,4,14-18H2,1-3H3,(H,33,38)(H2,31,34,35,36).
What are the key properties of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide?
N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanamide has a molecular weight of 511.67 g/mol, XLogP of 5.94, 9 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]propanamide is sourced from PubChem (CID 20609914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).