1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide

C29H31N7O4 — CID 69078717

IUPAC1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc3nc(NC(C)=O)nc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1OC
InChIInChI=1S/C29H31N7O4/c1-17-6-5-7-20(14-17)32-28(38)23-16-30-12-13-36(23)27-26-22(34-29(35-27)31-18(2)37)10-9-21(33-26)19-8-11-24(39-3)25(15-19)40-4/h5-11,14-15,23,30H,12-13,16H2,1-4H3,(H,32,38)(H,31,34,35,37)
InChIKeyRXJRBIBVNZFLFC-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide

1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide (PubChem CID 69078717) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
PubChem CID69078717
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc3nc(NC(C)=O)nc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1OC
InChIInChI=1S/C29H31N7O4/c1-17-6-5-7-20(14-17)32-28(38)23-16-30-12-13-36(23)27-26-22(34-29(35-27)31-18(2)37)10-9-21(33-26)19-8-11-24(39-3)25(15-19)40-4/h5-11,14-15,23,30H,12-13,16H2,1-4H3,(H,32,38)(H,31,34,35,37)
InChIKeyRXJRBIBVNZFLFC-UHFFFAOYSA-N
XLogP3.39
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-thiophen-3-ylpiperazine-2-carboxamide
CID 68912822
1-[6-(3-chloro-4-ethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
CID 68840151
1-[2-amino-6-(2,6-dimethylphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide
CID 68918695
4-[6-(3,4-dimethoxyphenyl)-2-methylpyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 11518930
1-[2-acetamido-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-chlorophenyl)methyl]piperazine-2-carboxamide
CID 68915087
4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25154488
4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 143372736
1-[1-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-2-yl]propan-1-one
CID 69451906
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 68919359
N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide
CID 68914351
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 68920782
(2R)-2-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1442935

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The IUPAC name of 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide (CID 69078717) is 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide is COc1ccc(-c2ccc3nc(NC(C)=O)nc(N4CCNCC4C(=O)Nc4cccc(C)c4)c3n2)cc1OC.
What is the InChIKey of 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
The InChIKey is RXJRBIBVNZFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-17-6-5-7-20(14-17)32-28(38)23-16-30-12-13-36(23)27-26-22(34-29(35-27)31-18(2)37)10-9-21(33-26)19-8-11-24(39-3)25(15-19)40-4/h5-11,14-15,23,30H,12-13,16H2,1-4H3,(H,32,38)(H,31,34,35,37).
What are the key properties of 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide?
1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 69078717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).