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

C26H26FN7O3 — CID 68919359

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

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 68919359) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
• PubChem CID: 68919359
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(F)cc5)CC4)c3n2)cc1OC
• InChI: InChI=1S/C26H26FN7O3/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)
• InChIKey: CAZKVZBWDZWQFA-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 68919359) is 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)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-fluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)Nc5ccc(F)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-fluorophenyl)piperazine-1-carboxamide?

The InChIKey is CAZKVZBWDZWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/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-fluorophenyl)piperazine-1-carboxamide?

4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 3.78, 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-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 68919359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).