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

C28H25Cl2F3N8O3 — CID 155113452

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCC(n3cncn3)C(F)(F)F)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C28H25Cl2F3N8O3/c1-15-9-19-22(12-39(15)25(43)17-5-8-20(29)21(30)10-17)38-27(36-11-23(28(31,32)33)40-14-35-13-37-40)41(26(19)44)18-6-3-16(4-7-18)24(42)34-2/h3-8,10,13-15,23H,9,11-12H2,1-2H3,(H,34,42)(H,36,38)/t15-,23?/m1/s1
InChIKeyAGQFHJAHTBHBQC-NKTHEXPSSA-N
MW649.46 g/mol
LogP4.29
Rot. Bonds7

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

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113452) has the molecular formula C28H25Cl2F3N8O3 and a molecular weight of 649.46 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113452
Molecular FormulaC28H25Cl2F3N8O3
Molecular Weight649.46 g/mol
Exact Mass648.14
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCC(n3cncn3)C(F)(F)F)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C28H25Cl2F3N8O3/c1-15-9-19-22(12-39(15)25(43)17-5-8-20(29)21(30)10-17)38-27(36-11-23(28(31,32)33)40-14-35-13-37-40)41(26(19)44)18-6-3-16(4-7-18)24(42)34-2/h3-8,10,13-15,23H,9,11-12H2,1-2H3,(H,34,42)(H,36,38)/t15-,23?/m1/s1
InChIKeyAGQFHJAHTBHBQC-NKTHEXPSSA-N
XLogP4.29
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-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-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113452) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-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-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCC(n3cncn3)C(F)(F)F)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is AGQFHJAHTBHBQC-NKTHEXPSSA-N. The full InChI is InChI=1S/C28H25Cl2F3N8O3/c1-15-9-19-22(12-39(15)25(43)17-5-8-20(29)21(30)10-17)38-27(36-11-23(28(31,32)33)40-14-35-13-37-40)41(26(19)44)18-6-3-16(4-7-18)24(42)34-2/h3-8,10,13-15,23H,9,11-12H2,1-2H3,(H,34,42)(H,36,38)/t15-,23?/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 649.46 g/mol, XLogP of 4.29, 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-methyl-4-oxo-2-[[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).