4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C32H27Cl2FN8O3 — CID 155691154

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(N(C)Cc3nc(-c4ccccc4)n[nH]3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C32H27Cl2FN8O3/c1-36-29(44)19-8-11-21(12-9-19)43-31(46)22-15-26(35)42(30(45)20-10-13-23(33)24(34)14-20)16-25(22)37-32(43)41(2)17-27-38-28(40-39-27)18-6-4-3-5-7-18/h3-14,26H,15-17H2,1-2H3,(H,36,44)(H,38,39,40)/t26-/m0/s1
InChIKeyOWUUWKBHJFEUHY-SANMLTNESA-N
MW661.53 g/mol
LogP4.81
Rot. Bonds7

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155691154) has the molecular formula C32H27Cl2FN8O3 and a molecular weight of 661.53 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155691154
Molecular FormulaC32H27Cl2FN8O3
Molecular Weight661.53 g/mol
Exact Mass660.16
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(N(C)Cc3nc(-c4ccccc4)n[nH]3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C32H27Cl2FN8O3/c1-36-29(44)19-8-11-21(12-9-19)43-31(46)22-15-26(35)42(30(45)20-10-13-23(33)24(34)14-20)16-25(22)37-32(43)41(2)17-27-38-28(40-39-27)18-6-4-3-5-7-18/h3-14,26H,15-17H2,1-2H3,(H,36,44)(H,38,39,40)/t26-/m0/s1
InChIKeyOWUUWKBHJFEUHY-SANMLTNESA-N
XLogP4.81
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155691154) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(N(C)Cc3nc(-c4ccccc4)n[nH]3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is OWUUWKBHJFEUHY-SANMLTNESA-N. The full InChI is InChI=1S/C32H27Cl2FN8O3/c1-36-29(44)19-8-11-21(12-9-19)43-31(46)22-15-26(35)42(30(45)20-10-13-23(33)24(34)14-20)16-25(22)37-32(43)41(2)17-27-38-28(40-39-27)18-6-4-3-5-7-18/h3-14,26H,15-17H2,1-2H3,(H,36,44)(H,38,39,40)/t26-/m0/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 661.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-2-[methyl-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155691154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).