2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H26N6O — CID 135946673

About 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946673) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135946673
• Molecular Formula: C23H26N6O
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22
• IUPAC Name: 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(N4CCCC4)nc2)CC3)cc1
• InChI: InChI=1S/C23H26N6O/c24-18-6-4-17(5-7-18)22-26-20-9-12-28(15-19(20)23(30)27-22)14-16-3-8-21(25-13-16)29-10-1-2-11-29/h3-8,13H,1-2,9-12,14-15,24H2,(H,26,27,30)
• InChIKey: IHVQULOWIXJDMY-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946673) is 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(N4CCCC4)nc2)CC3)cc1.

What is the InChIKey of 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is IHVQULOWIXJDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c24-18-6-4-17(5-7-18)22-26-20-9-12-28(15-19(20)23(30)27-22)14-16-3-8-21(25-13-16)29-10-1-2-11-29/h3-8,13H,1-2,9-12,14-15,24H2,(H,26,27,30).

What are the key properties of 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 402.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).