7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one

C46H46ClF2N9O2 — CID 171068361

IUPAC7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C46H46ClF2N9O2/c1-28-40-42(53-44(51-28)52-33-8-5-7-32(48)24-33)58(35-16-20-54(21-17-35)27-46(2,3)4)45(60)57(40)34-14-11-29(12-15-34)43(59)55-22-18-36-37-9-6-19-50-41(37)56(39(36)26-55)25-30-10-13-31(47)23-38(30)49/h5-15,19,23-24,35H,16-18,20-22,25-27H2,1-4H3,(H,51,52,53)
InChIKeyCNIAXQDNGGVUAZ-UHFFFAOYSA-N
MW830.38 g/mol
LogP8.85
Rot. Bonds8

About 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one

7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one (PubChem CID 171068361) has the molecular formula C46H46ClF2N9O2 and a molecular weight of 830.38 g/mol. Its IUPAC name is 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one.

Molecular Properties

Compound Name7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one
PubChem CID171068361
Molecular FormulaC46H46ClF2N9O2
Molecular Weight830.38 g/mol
Exact Mass829.34
IUPAC Name7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C46H46ClF2N9O2/c1-28-40-42(53-44(51-28)52-33-8-5-7-32(48)24-33)58(35-16-20-54(21-17-35)27-46(2,3)4)45(60)57(40)34-14-11-29(12-15-34)43(59)55-22-18-36-37-9-6-19-50-41(37)56(39(36)26-55)25-30-10-13-31(47)23-38(30)49/h5-15,19,23-24,35H,16-18,20-22,25-27H2,1-4H3,(H,51,52,53)
InChIKeyCNIAXQDNGGVUAZ-UHFFFAOYSA-N
XLogP8.85
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.38
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The IUPAC name of 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one (CID 171068361) is 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one.
What is the SMILES notation for 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The canonical SMILES for 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one is Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)cc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The InChIKey is CNIAXQDNGGVUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46ClF2N9O2/c1-28-40-42(53-44(51-28)52-33-8-5-7-32(48)24-33)58(35-16-20-54(21-17-35)27-46(2,3)4)45(60)57(40)34-14-11-29(12-15-34)43(59)55-22-18-36-37-9-6-19-50-41(37)56(39(36)26-55)25-30-10-13-31(47)23-38(30)49/h5-15,19,23-24,35H,16-18,20-22,25-27H2,1-4H3,(H,51,52,53).
What are the key properties of 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one has a molecular weight of 830.38 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one is sourced from PubChem (CID 171068361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).