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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one

C40H35ClF2N10O2 — CID 171068307

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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCNCC1
InChIInChI=1S/C40H35ClF2N10O2/c1-23-35-37(49-39(47-23)48-27-5-2-4-26(42)19-27)53(28-11-15-44-16-12-28)40(55)52(35)29-9-10-33(46-20-29)38(54)50-17-13-30-31-6-3-14-45-36(31)51(34(30)22-50)21-24-7-8-25(41)18-32(24)43/h2-10,14,18-20,28,44H,11-13,15-17,21-22H2,1H3,(H,47,48,49)
InChIKeyNVULFFHFSMUVDI-UHFFFAOYSA-N
MW761.24 g/mol
LogP6.48
Rot. Bonds7

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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one (PubChem CID 171068307) has the molecular formula C40H35ClF2N10O2 and a molecular weight of 761.24 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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one
PubChem CID171068307
Molecular FormulaC40H35ClF2N10O2
Molecular Weight761.24 g/mol
Exact Mass760.26
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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCNCC1
InChIInChI=1S/C40H35ClF2N10O2/c1-23-35-37(49-39(47-23)48-27-5-2-4-26(42)19-27)53(28-11-15-44-16-12-28)40(55)52(35)29-9-10-33(46-20-29)38(54)50-17-13-30-31-6-3-14-45-36(31)51(34(30)22-50)21-24-7-8-25(41)18-32(24)43/h2-10,14,18-20,28,44H,11-13,15-17,21-22H2,1H3,(H,47,48,49)
InChIKeyNVULFFHFSMUVDI-UHFFFAOYSA-N
XLogP6.48
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.24
LogP ≤ 56.48
H-Bond Donors ≤ 52
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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one (CID 171068307) 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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one is Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCNCC1.
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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one?
The InChIKey is NVULFFHFSMUVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClF2N10O2/c1-23-35-37(49-39(47-23)48-27-5-2-4-26(42)19-27)53(28-11-15-44-16-12-28)40(55)52(35)29-9-10-33(46-20-29)38(54)50-17-13-30-31-6-3-14-45-36(31)51(34(30)22-50)21-24-7-8-25(41)18-32(24)43/h2-10,14,18-20,28,44H,11-13,15-17,21-22H2,1H3,(H,47,48,49).
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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one has a molecular weight of 761.24 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 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]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one is sourced from PubChem (CID 171068307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).