4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C28H32F2N6O2 — CID 46072973

About 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 46072973) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46072973
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)c1ccc(NC(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1
• InChI: InChI=1S/C28H32F2N6O2/c1-18(2)19-4-6-20(7-5-19)31-28(37)36-11-10-25-22(17-36)26(38-21-8-9-23(29)24(30)16-21)33-27(32-25)35-14-12-34(3)13-15-35/h4-9,16,18H,10-15,17H2,1-3H3,(H,31,37)
• InChIKey: IASMDNBNUACPCY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 46072973) is 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CC(C)c1ccc(NC(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1.

What is the InChIKey of 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The InChIKey is IASMDNBNUACPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-18(2)19-4-6-20(7-5-19)31-28(37)36-11-10-25-22(17-36)26(38-21-8-9-23(29)24(30)16-21)33-27(32-25)35-14-12-34(3)13-15-35/h4-9,16,18H,10-15,17H2,1-3H3,(H,31,37).

What are the key properties of 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenoxy)-2-(4-methylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).