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

C27H26Cl2N8O3 — CID 155113142

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3ncnn3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C27H26Cl2N8O3/c1-15-10-19-22(13-36(15)25(39)17-6-9-20(28)21(29)11-17)34-27(31-12-23-32-14-33-35(23)3)37(26(19)40)18-7-4-16(5-8-18)24(38)30-2/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,30,38)(H,31,34)/t15-/m1/s1
InChIKeyXHDPMFSDBSIPLT-OAHLLOKOSA-N
MW581.46 g/mol
LogP3.23
Rot. Bonds6

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

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113142) has the molecular formula C27H26Cl2N8O3 and a molecular weight of 581.46 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-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-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113142
Molecular FormulaC27H26Cl2N8O3
Molecular Weight581.46 g/mol
Exact Mass580.15
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3ncnn3C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C27H26Cl2N8O3/c1-15-10-19-22(13-36(15)25(39)17-6-9-20(28)21(29)11-17)34-27(31-12-23-32-14-33-35(23)3)37(26(19)40)18-7-4-16(5-8-18)24(38)30-2/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,30,38)(H,31,34)/t15-/m1/s1
InChIKeyXHDPMFSDBSIPLT-OAHLLOKOSA-N
XLogP3.23
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-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-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-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-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113142) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-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-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-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-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCc3ncnn3C)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-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is XHDPMFSDBSIPLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26Cl2N8O3/c1-15-10-19-22(13-36(15)25(39)17-6-9-20(28)21(29)11-17)34-27(31-12-23-32-14-33-35(23)3)37(26(19)40)18-7-4-16(5-8-18)24(38)30-2/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,30,38)(H,31,34)/t15-/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 581.46 g/mol, XLogP of 3.23, 6 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-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).