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

C26H26ClN7O3 — CID 162673361

IUPAC4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H26ClN7O3/c1-36-21-10-3-16(15-22(21)37-2)19-8-9-20-23(30-19)24(32-25(28)31-20)33-11-13-34(14-12-33)26(35)29-18-6-4-17(27)5-7-18/h3-10,15H,11-14H2,1-2H3,(H,29,35)(H2,28,31,32)
InChIKeyLCJPYDPFBGENCI-UHFFFAOYSA-N
MW519.99 g/mol
LogP4.30
Rot. Bonds5

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

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide (PubChem CID 162673361) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide
PubChem CID162673361
Molecular FormulaC26H26ClN7O3
Molecular Weight519.99 g/mol
Exact Mass519.18
IUPAC Name4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)c3n2)cc1OC
InChIInChI=1S/C26H26ClN7O3/c1-36-21-10-3-16(15-22(21)37-2)19-8-9-20-23(30-19)24(32-25(28)31-20)33-11-13-34(14-12-33)26(35)29-18-6-4-17(27)5-7-18/h3-10,15H,11-14H2,1-2H3,(H,29,35)(H2,28,31,32)
InChIKeyLCJPYDPFBGENCI-UHFFFAOYSA-N
XLogP4.30
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.30
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-(4-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide (CID 162673361) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)c3n2)cc1OC.
What is the InChIKey of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is LCJPYDPFBGENCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-36-21-10-3-16(15-22(21)37-2)19-8-9-20-23(30-19)24(32-25(28)31-20)33-11-13-34(14-12-33)26(35)29-18-6-4-17(27)5-7-18/h3-10,15H,11-14H2,1-2H3,(H,29,35)(H2,28,31,32).
What are the key properties of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 519.99 g/mol, XLogP of 4.30, 5 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-(4-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 162673361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).