2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid

C50H51FN10O4 — CID 171068394

IUPAC2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(C(C)(C)C(=O)O)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C50H51FN10O4/c1-30-42-45(56-43(55-30)32-9-7-10-34(24-32)50(5,6)47(63)64)61(35-16-20-57(21-17-35)29-49(2,3)4)48(65)60(42)36-14-15-40(54-26-36)46(62)58-22-18-37-38-11-8-19-53-44(38)59(41(37)28-58)27-33-13-12-31(25-52)23-39(33)51/h7-15,19,23-24,26,35H,16-18,20-22,27-29H2,1-6H3,(H,63,64)
InChIKeyHYAKJNNLNGCFEV-UHFFFAOYSA-N
MW875.02 g/mol
LogP7.61
Rot. Bonds9

About 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 171068394) has the molecular formula C50H51FN10O4 and a molecular weight of 875.02 g/mol. Its IUPAC name is 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID171068394
Molecular FormulaC50H51FN10O4
Molecular Weight875.02 g/mol
Exact Mass874.41
IUPAC Name2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid
SMILESCc1nc(-c2cccc(C(C)(C)C(=O)O)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C50H51FN10O4/c1-30-42-45(56-43(55-30)32-9-7-10-34(24-32)50(5,6)47(63)64)61(35-16-20-57(21-17-35)29-49(2,3)4)48(65)60(42)36-14-15-40(54-26-36)46(62)58-22-18-37-38-11-8-19-53-44(38)59(41(37)28-58)27-33-13-12-31(25-52)23-39(33)51/h7-15,19,23-24,26,35H,16-18,20-22,27-29H2,1-6H3,(H,63,64)
InChIKeyHYAKJNNLNGCFEV-UHFFFAOYSA-N
XLogP7.61
TPSA168.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.02
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid (CID 171068394) is 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid is Cc1nc(-c2cccc(C(C)(C)C(=O)O)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is HYAKJNNLNGCFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51FN10O4/c1-30-42-45(56-43(55-30)32-9-7-10-34(24-32)50(5,6)47(63)64)61(35-16-20-57(21-17-35)29-49(2,3)4)48(65)60(42)36-14-15-40(54-26-36)46(62)58-22-18-37-38-11-8-19-53-44(38)59(41(37)28-58)27-33-13-12-31(25-52)23-39(33)51/h7-15,19,23-24,26,35H,16-18,20-22,27-29H2,1-6H3,(H,63,64).
What are the key properties of 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid?
2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 875.02 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[6-[8-[(4-cyano-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]-6-methyl-8-oxopurin-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171068394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).