2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one

C39H32ClF2N7O4 — CID 171068298

IUPAC2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C)nc(Cl)nc32)c(OC)c1
InChIInChI=1S/C39H32ClF2N7O4/c1-22-34-36(45-38(40)44-22)48(20-25-9-13-28(52-2)18-33(25)53-3)39(51)49(34)27-11-7-23(8-12-27)37(50)46-16-14-29-30-5-4-15-43-35(30)47(32(29)21-46)19-24-6-10-26(41)17-31(24)42/h4-13,15,17-18H,14,16,19-21H2,1-3H3
InChIKeyXCRUIMZPDNHGHT-UHFFFAOYSA-N
MW736.18 g/mol
LogP6.48
Rot. Bonds8

About 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one

2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one (PubChem CID 171068298) has the molecular formula C39H32ClF2N7O4 and a molecular weight of 736.18 g/mol. Its IUPAC name is 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one.

Molecular Properties

Compound Name2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
PubChem CID171068298
Molecular FormulaC39H32ClF2N7O4
Molecular Weight736.18 g/mol
Exact Mass735.22
IUPAC Name2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one
SMILESCOc1ccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C)nc(Cl)nc32)c(OC)c1
InChIInChI=1S/C39H32ClF2N7O4/c1-22-34-36(45-38(40)44-22)48(20-25-9-13-28(52-2)18-33(25)53-3)39(51)49(34)27-11-7-23(8-12-27)37(50)46-16-14-29-30-5-4-15-43-35(30)47(32(29)21-46)19-24-6-10-26(41)17-31(24)42/h4-13,15,17-18H,14,16,19-21H2,1-3H3
InChIKeyXCRUIMZPDNHGHT-UHFFFAOYSA-N
XLogP6.48
TPSA109.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.18
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?
The IUPAC name of 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one (CID 171068298) is 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one.
What is the SMILES notation for 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?
The canonical SMILES for 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one is COc1ccc(Cn2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)cc3)c3c(C)nc(Cl)nc32)c(OC)c1.
What is the InChIKey of 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?
The InChIKey is XCRUIMZPDNHGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClF2N7O4/c1-22-34-36(45-38(40)44-22)48(20-25-9-13-28(52-2)18-33(25)53-3)39(51)49(34)27-11-7-23(8-12-27)37(50)46-16-14-29-30-5-4-15-43-35(30)47(32(29)21-46)19-24-6-10-26(41)17-31(24)42/h4-13,15,17-18H,14,16,19-21H2,1-3H3.
What are the key properties of 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one?
2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one has a molecular weight of 736.18 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(2,4-dimethoxyphenyl)methyl]-6-methylpurin-8-one is sourced from PubChem (CID 171068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).