1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine

C24H31N5O2S — CID 59744485

About 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine

1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine (PubChem CID 59744485) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine
• PubChem CID: 59744485
• Molecular Formula: C24H31N5O2S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.22
• IUPAC Name: 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine
• SMILES: CN1CCC(NCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C24H31N5O2S/c1-28-14-9-19(10-15-28)26-17-20-16-23-22(8-11-25-24(23)27-20)18-4-6-21(7-5-18)32(30,31)29-12-2-3-13-29/h4-8,11,16,19,26H,2-3,9-10,12-15,17H2,1H3,(H,25,27)
• InChIKey: IBOOAJFOQQIMKG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine?

The IUPAC name of 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine (CID 59744485) is 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine.

What is the SMILES notation for 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine?

The canonical SMILES for 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine is CN1CCC(NCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)CC1.

What is the InChIKey of 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine?

The InChIKey is IBOOAJFOQQIMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-28-14-9-19(10-15-28)26-17-20-16-23-22(8-11-25-24(23)27-20)18-4-6-21(7-5-18)32(30,31)29-12-2-3-13-29/h4-8,11,16,19,26H,2-3,9-10,12-15,17H2,1H3,(H,25,27).

What are the key properties of 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine?

1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine has a molecular weight of 453.61 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 59744485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).