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

C28H35N7O2S — CID 20609913

IUPACN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)nc21
InChIInChI=1S/C28H35N7O2S/c1-19(2)35-18-30-25-26(29-17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)32-28(33-27(25)35)31-23-13-15-24(16-14-23)34-38(3,36)37/h4-12,18-19,23-24,34H,13-17H2,1-3H3,(H2,29,31,32,33)
InChIKeyXBSMJHDBACLCFC-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.96
Rot. Bonds9

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

N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 20609913) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID20609913
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC NameN-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)nc21
InChIInChI=1S/C28H35N7O2S/c1-19(2)35-18-30-25-26(29-17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)32-28(33-27(25)35)31-23-13-15-24(16-14-23)34-38(3,36)37/h4-12,18-19,23-24,34H,13-17H2,1-3H3,(H2,29,31,32,33)
InChIKeyXBSMJHDBACLCFC-UHFFFAOYSA-N
XLogP4.96
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]methanesulfonamide?
The IUPAC name of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 20609913) is N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NS(C)(=O)=O)CC3)nc21.
What is the InChIKey of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is XBSMJHDBACLCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-19(2)35-18-30-25-26(29-17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)32-28(33-27(25)35)31-23-13-15-24(16-14-23)34-38(3,36)37/h4-12,18-19,23-24,34H,13-17H2,1-3H3,(H2,29,31,32,33).
What are the key properties of N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 533.70 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]methanesulfonamide is sourced from PubChem (CID 20609913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).