9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine

C27H27Cl2F2N5O — CID 58155960

IUPAC9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine
SMILESCCOc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H27Cl2F2N5O/c1-2-37-18-11-19(28)24(20(29)12-18)26-34-23-14-33-27(32-13-17-8-9-21(30)22(31)10-17)35-25(23)36(26)15-16-6-4-3-5-7-16/h8-12,14,16H,2-7,13,15H2,1H3,(H,32,33,35)
InChIKeyLDLUPMYVSLZJQH-UHFFFAOYSA-N
MW546.45 g/mol
LogP7.67
Rot. Bonds8

About 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine

9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine (PubChem CID 58155960) has the molecular formula C27H27Cl2F2N5O and a molecular weight of 546.45 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine
PubChem CID58155960
Molecular FormulaC27H27Cl2F2N5O
Molecular Weight546.45 g/mol
Exact Mass545.16
IUPAC Name9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine
SMILESCCOc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H27Cl2F2N5O/c1-2-37-18-11-19(28)24(20(29)12-18)26-34-23-14-33-27(32-13-17-8-9-21(30)22(31)10-17)35-25(23)36(26)15-16-6-4-3-5-7-16/h8-12,14,16H,2-7,13,15H2,1H3,(H,32,33,35)
InChIKeyLDLUPMYVSLZJQH-UHFFFAOYSA-N
XLogP7.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine?
The IUPAC name of 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine (CID 58155960) is 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine.
What is the SMILES notation for 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine?
The canonical SMILES for 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine is CCOc1cc(Cl)c(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2CC2CCCCC2)c(Cl)c1.
What is the InChIKey of 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine?
The InChIKey is LDLUPMYVSLZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2F2N5O/c1-2-37-18-11-19(28)24(20(29)12-18)26-34-23-14-33-27(32-13-17-8-9-21(30)22(31)10-17)35-25(23)36(26)15-16-6-4-3-5-7-16/h8-12,14,16H,2-7,13,15H2,1H3,(H,32,33,35).
What are the key properties of 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine?
9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine has a molecular weight of 546.45 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-8-(2,6-dichloro-4-ethoxyphenyl)-N-[(3,4-difluorophenyl)methyl]purin-2-amine is sourced from PubChem (CID 58155960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).