4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine

C24H26N6 — CID 58367886

About 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine

4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 58367886) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
• PubChem CID: 58367886
• Molecular Formula: C24H26N6
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.22
• IUPAC Name: 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
• SMILES: CC(C)n1cc(-c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c2ccncc21
• InChI: InChI=1S/C24H26N6/c1-17(2)30-16-21(20-9-11-25-15-23(20)30)22-10-12-26-24(28-22)27-18-5-7-19(8-6-18)29-13-3-4-14-29/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,26,27,28)
• InChIKey: BWHPRKWGEQJHQI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine?

The IUPAC name of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine (CID 58367886) is 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine.

What is the SMILES notation for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine?

The canonical SMILES for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine is CC(C)n1cc(-c2ccnc(Nc3ccc(N4CCCC4)cc3)n2)c2ccncc21.

What is the InChIKey of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine?

The InChIKey is BWHPRKWGEQJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-17(2)30-16-21(20-9-11-25-15-23(20)30)22-10-12-26-24(28-22)27-18-5-7-19(8-6-18)29-13-3-4-14-29/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,26,27,28).

What are the key properties of 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine?

4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 398.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 58367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).