N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C23H23N5S — CID 129206908

About N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206908) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 129206908
• Molecular Formula: C23H23N5S
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.17
• IUPAC Name: N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(NC4CCCC4)n3)c2c1
• InChI: InChI=1S/C23H23N5S/c1-29-21-9-5-4-8-17(21)15-12-18-19(14-26-22(18)25-13-15)20-10-11-24-23(28-20)27-16-6-2-3-7-16/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,25,26)(H,24,27,28)
• InChIKey: DROBHEDDMUGFLV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206908) is N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(NC4CCCC4)n3)c2c1.

What is the InChIKey of N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is DROBHEDDMUGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-29-21-9-5-4-8-17(21)15-12-18-19(14-26-22(18)25-13-15)20-10-11-24-23(28-20)27-16-6-2-3-7-16/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,25,26)(H,24,27,28).

What are the key properties of N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 401.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).