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

C31H25Cl2FN8O3 — CID 155691231

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3ncnn3-c3ccccc3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C31H25Cl2FN8O3/c1-35-28(43)18-7-10-20(11-8-18)41-30(45)22-14-26(34)40(29(44)19-9-12-23(32)24(33)13-19)16-25(22)39-31(41)36-15-27-37-17-38-42(27)21-5-3-2-4-6-21/h2-13,17,26H,14-16H2,1H3,(H,35,43)(H,36,39)/t26-/m0/s1
InChIKeyADQZNVMFNKIZQR-SANMLTNESA-N
MW647.50 g/mol
LogP4.59
Rot. Bonds7

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

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155691231) has the molecular formula C31H25Cl2FN8O3 and a molecular weight of 647.50 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155691231
Molecular FormulaC31H25Cl2FN8O3
Molecular Weight647.50 g/mol
Exact Mass646.14
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3ncnn3-c3ccccc3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C31H25Cl2FN8O3/c1-35-28(43)18-7-10-20(11-8-18)41-30(45)22-14-26(34)40(29(44)19-9-12-23(32)24(33)13-19)16-25(22)39-31(41)36-15-27-37-17-38-42(27)21-5-3-2-4-6-21/h2-13,17,26H,14-16H2,1H3,(H,35,43)(H,36,39)/t26-/m0/s1
InChIKeyADQZNVMFNKIZQR-SANMLTNESA-N
XLogP4.59
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-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-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155691231) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-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-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-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-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCc3ncnn3-c3ccccc3)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-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is ADQZNVMFNKIZQR-SANMLTNESA-N. The full InChI is InChI=1S/C31H25Cl2FN8O3/c1-35-28(43)18-7-10-20(11-8-18)41-30(45)22-14-26(34)40(29(44)19-9-12-23(32)24(33)13-19)16-25(22)39-31(41)36-15-27-37-17-38-42(27)21-5-3-2-4-6-21/h2-13,17,26H,14-16H2,1H3,(H,35,43)(H,36,39)/t26-/m0/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 647.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(2-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155691231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).