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

C28H31N7O3 — CID 68914496

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5C)CC4)c3n2)cc1OC
InChIInChI=1S/C28H31N7O3/c1-18-6-4-5-7-20(18)17-30-28(36)35-14-12-34(13-15-35)26-25-22(32-27(29)33-26)10-9-21(31-25)19-8-11-23(37-2)24(16-19)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,30,36)(H2,29,32,33)
InChIKeyPJALOLXWIKDSCA-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.63
Rot. Bonds6

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

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 68914496) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID68914496
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5C)CC4)c3n2)cc1OC
InChIInChI=1S/C28H31N7O3/c1-18-6-4-5-7-20(18)17-30-28(36)35-14-12-34(13-15-35)26-25-22(32-27(29)33-26)10-9-21(31-25)19-8-11-23(37-2)24(16-19)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,30,36)(H2,29,32,33)
InChIKeyPJALOLXWIKDSCA-UHFFFAOYSA-N
XLogP3.63
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide (CID 68914496) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)NCc5ccccc5C)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is PJALOLXWIKDSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-6-4-5-7-20(18)17-30-28(36)35-14-12-34(13-15-35)26-25-22(32-27(29)33-26)10-9-21(31-25)19-8-11-23(37-2)24(16-19)38-3/h4-11,16H,12-15,17H2,1-3H3,(H,30,36)(H2,29,32,33).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 68914496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).