1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea

C30H36ClFN8O — CID 23849700

IUPAC1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea
SMILESCN(CCN(C)c1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3Cl)c2n1)C(=O)NC1CCCCC1
InChIInChI=1S/C30H36ClFN8O/c1-38(16-17-39(2)30(41)35-24-9-4-3-5-10-24)29-36-27(33-18-21-12-14-23(32)15-13-21)26-28(37-29)40(20-34-26)19-22-8-6-7-11-25(22)31/h6-8,11-15,20,24H,3-5,9-10,16-19H2,1-2H3,(H,35,41)(H,33,36,37)
InChIKeyQRZWVTKBMAWLOU-UHFFFAOYSA-N
MW579.12 g/mol
LogP5.69
Rot. Bonds10

About 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea

1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea (PubChem CID 23849700) has the molecular formula C30H36ClFN8O and a molecular weight of 579.12 g/mol. Its IUPAC name is 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea.

Molecular Properties

Compound Name1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea
PubChem CID23849700
Molecular FormulaC30H36ClFN8O
Molecular Weight579.12 g/mol
Exact Mass578.27
IUPAC Name1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea
SMILESCN(CCN(C)c1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3Cl)c2n1)C(=O)NC1CCCCC1
InChIInChI=1S/C30H36ClFN8O/c1-38(16-17-39(2)30(41)35-24-9-4-3-5-10-24)29-36-27(33-18-21-12-14-23(32)15-13-21)26-28(37-29)40(20-34-26)19-22-8-6-7-11-25(22)31/h6-8,11-15,20,24H,3-5,9-10,16-19H2,1-2H3,(H,35,41)(H,33,36,37)
InChIKeyQRZWVTKBMAWLOU-UHFFFAOYSA-N
XLogP5.69
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea?
The IUPAC name of 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea (CID 23849700) is 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea.
What is the SMILES notation for 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea?
The canonical SMILES for 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea is CN(CCN(C)c1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3Cl)c2n1)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea?
The InChIKey is QRZWVTKBMAWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN8O/c1-38(16-17-39(2)30(41)35-24-9-4-3-5-10-24)29-36-27(33-18-21-12-14-23(32)15-13-21)26-28(37-29)40(20-34-26)19-22-8-6-7-11-25(22)31/h6-8,11-15,20,24H,3-5,9-10,16-19H2,1-2H3,(H,35,41)(H,33,36,37).
What are the key properties of 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea?
1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea has a molecular weight of 579.12 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-methylamino]ethyl]-3-cyclohexyl-1-methylurea is sourced from PubChem (CID 23849700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).