N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

C25H29N5 — CID 91029306

About N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 91029306) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 91029306
• Molecular Formula: C25H29N5
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.24
• IUPAC Name: N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
• SMILES: Cc1cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C25H29N5/c1-16(2)30-15-21(20-7-9-26-14-23(20)30)22-8-10-27-24(29-22)28-19-12-17(3)11-18(13-19)25(4,5)6/h7-16H,1-6H3,(H,27,28,29)
• InChIKey: KRGAFDZPXOBQKO-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine (CID 91029306) is N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)cc(C(C)(C)C)c1.

What is the InChIKey of N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is KRGAFDZPXOBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-16(2)30-15-21(20-7-9-26-14-23(20)30)22-8-10-27-24(29-22)28-19-12-17(3)11-18(13-19)25(4,5)6/h7-16H,1-6H3,(H,27,28,29).

What are the key properties of N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine?

N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 399.54 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-5-methylphenyl)-4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 91029306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).