4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine

C21H23N7 — CID 140520845

About 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine

4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 140520845) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 140520845
• Molecular Formula: C21H23N7
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.20
• IUPAC Name: 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
• SMILES: C1=CNN(CCCNc2ccnc(Nc3cccc(-c4ccccn4)c3)n2)C1
• InChI: InChI=1S/C21H23N7/c1-2-10-22-19(8-1)17-6-3-7-18(16-17)26-21-24-13-9-20(27-21)23-11-4-14-28-15-5-12-25-28/h1-3,5-10,12-13,16,25H,4,11,14-15H2,(H2,23,24,26,27)
• InChIKey: LHKCQPJAMFNZGW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine (CID 140520845) is 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine is C1=CNN(CCCNc2ccnc(Nc3cccc(-c4ccccn4)c3)n2)C1.

What is the InChIKey of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is LHKCQPJAMFNZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c1-2-10-22-19(8-1)17-6-3-7-18(16-17)26-21-24-13-9-20(27-21)23-11-4-14-28-15-5-12-25-28/h1-3,5-10,12-13,16,25H,4,11,14-15H2,(H2,23,24,26,27).

What are the key properties of 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?

4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(1,3-dihydropyrazol-2-yl)propyl]-2-N-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140520845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).