7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one

C45H45ClF2N10O2 — CID 171068363

IUPAC7-[6-[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]-3-pyridinyl]-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)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H45ClF2N10O2/c1-27-39-41(53-43(51-27)52-31-8-5-7-30(47)22-31)58(32-14-18-54(19-15-32)26-45(2,3)4)44(60)57(39)33-12-13-37(50-23-33)42(59)55-20-16-34-35-9-6-17-49-40(35)56(38(34)25-55)24-28-10-11-29(46)21-36(28)48/h5-13,17,21-23,32H,14-16,18-20,24-26H2,1-4H3,(H,51,52,53)
InChIKeyOENZQDPZEJEQBG-UHFFFAOYSA-N
MW831.37 g/mol
LogP8.24
Rot. Bonds8

About 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one

7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one (PubChem CID 171068363) has the molecular formula C45H45ClF2N10O2 and a molecular weight of 831.37 g/mol. Its IUPAC name is 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one.

Molecular Properties

Compound Name7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one
PubChem CID171068363
Molecular FormulaC45H45ClF2N10O2
Molecular Weight831.37 g/mol
Exact Mass830.34
IUPAC Name7-[6-[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]-3-pyridinyl]-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)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H45ClF2N10O2/c1-27-39-41(53-43(51-27)52-31-8-5-7-30(47)22-31)58(32-14-18-54(19-15-32)26-45(2,3)4)44(60)57(39)33-12-13-37(50-23-33)42(59)55-20-16-34-35-9-6-17-49-40(35)56(38(34)25-55)24-28-10-11-29(46)21-36(28)48/h5-13,17,21-23,32H,14-16,18-20,24-26H2,1-4H3,(H,51,52,53)
InChIKeyOENZQDPZEJEQBG-UHFFFAOYSA-N
XLogP8.24
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.37
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[6-[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]-3-pyridinyl]-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-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The IUPAC name of 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one (CID 171068363) is 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one.
What is the SMILES notation for 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The canonical SMILES for 7-[6-[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]-3-pyridinyl]-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)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
The InChIKey is OENZQDPZEJEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClF2N10O2/c1-27-39-41(53-43(51-27)52-31-8-5-7-30(47)22-31)58(32-14-18-54(19-15-32)26-45(2,3)4)44(60)57(39)33-12-13-37(50-23-33)42(59)55-20-16-34-35-9-6-17-49-40(35)56(38(34)25-55)24-28-10-11-29(46)21-36(28)48/h5-13,17,21-23,32H,14-16,18-20,24-26H2,1-4H3,(H,51,52,53).
What are the key properties of 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one?
7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one has a molecular weight of 831.37 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[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]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(3-fluoroanilino)-6-methylpurin-8-one is sourced from PubChem (CID 171068363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).