4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid

C27H24Cl2N6O4 — CID 155102282

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESC[C@@H]1Cc2c(nc(N(C)c3ccnn3C)n(-c3ccc(C(=O)O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2N6O4/c1-15-12-19-22(14-34(15)24(36)17-6-9-20(28)21(29)13-17)31-27(32(2)23-10-11-30-33(23)3)35(25(19)37)18-7-4-16(5-8-18)26(38)39/h4-11,13,15H,12,14H2,1-3H3,(H,38,39)/t15-/m1/s1
InChIKeyHJFUYJLRJILBQS-OAHLLOKOSA-N
MW567.43 g/mol
LogP4.33
Rot. Bonds5

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 155102282) has the molecular formula C27H24Cl2N6O4 and a molecular weight of 567.43 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID155102282
Molecular FormulaC27H24Cl2N6O4
Molecular Weight567.43 g/mol
Exact Mass566.12
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESC[C@@H]1Cc2c(nc(N(C)c3ccnn3C)n(-c3ccc(C(=O)O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2N6O4/c1-15-12-19-22(14-34(15)24(36)17-6-9-20(28)21(29)13-17)31-27(32(2)23-10-11-30-33(23)3)35(25(19)37)18-7-4-16(5-8-18)26(38)39/h4-11,13,15H,12,14H2,1-3H3,(H,38,39)/t15-/m1/s1
InChIKeyHJFUYJLRJILBQS-OAHLLOKOSA-N
XLogP4.33
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid (CID 155102282) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid is C[C@@H]1Cc2c(nc(N(C)c3ccnn3C)n(-c3ccc(C(=O)O)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is HJFUYJLRJILBQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24Cl2N6O4/c1-15-12-19-22(14-34(15)24(36)17-6-9-20(28)21(29)13-17)31-27(32(2)23-10-11-30-33(23)3)35(25(19)37)18-7-4-16(5-8-18)26(38)39/h4-11,13,15H,12,14H2,1-3H3,(H,38,39)/t15-/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 567.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[methyl-(2-methylpyrazol-3-yl)amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 155102282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).