7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C31H26Cl2N6O3 — CID 167416319

IUPAC7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C31H26Cl2N6O3/c1-42-24-10-3-20(4-11-24)18-34-31-36-28-19-37(29(40)21-5-12-26(32)27(33)17-21)16-13-25(28)30(41)39(31)23-8-6-22(7-9-23)38-15-2-14-35-38/h2-12,14-15,17H,13,16,18-19H2,1H3,(H,34,36)
InChIKeyMZHFLPWDFKZJNE-UHFFFAOYSA-N
MW601.49 g/mol
LogP5.54
Rot. Bonds7

About 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416319) has the molecular formula C31H26Cl2N6O3 and a molecular weight of 601.49 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167416319
Molecular FormulaC31H26Cl2N6O3
Molecular Weight601.49 g/mol
Exact Mass600.14
IUPAC Name7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C31H26Cl2N6O3/c1-42-24-10-3-20(4-11-24)18-34-31-36-28-19-37(29(40)21-5-12-26(32)27(33)17-21)16-13-25(28)30(41)39(31)23-8-6-22(7-9-23)38-15-2-14-35-38/h2-12,14-15,17H,13,16,18-19H2,1H3,(H,34,36)
InChIKeyMZHFLPWDFKZJNE-UHFFFAOYSA-N
XLogP5.54
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416319) is 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)n2-c2ccc(-n4cccn4)cc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MZHFLPWDFKZJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N6O3/c1-42-24-10-3-20(4-11-24)18-34-31-36-28-19-37(29(40)21-5-12-26(32)27(33)17-21)16-13-25(28)30(41)39(31)23-8-6-22(7-9-23)38-15-2-14-35-38/h2-12,14-15,17H,13,16,18-19H2,1H3,(H,34,36).
What are the key properties of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 601.49 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-(4-pyrazol-1-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).