2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

C24H24ClFN6O2S — CID 67285616

About 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 67285616) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• PubChem CID: 67285616
• Molecular Formula: C24H24ClFN6O2S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CCCNC4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C24H24ClFN6O2S/c1-15-4-6-18(7-5-15)35(33,34)32-14-20(19-9-17(25)12-30-24(19)32)22-29-13-21(26)23(31-22)28-11-16-3-2-8-27-10-16/h4-7,9,12-14,16,27H,2-3,8,10-11H2,1H3,(H,28,29,31)
• InChIKey: PZLNJYUVBVKMDB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?

The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine (CID 67285616) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine.

What is the SMILES notation for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?

The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CCCNC4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?

The InChIKey is PZLNJYUVBVKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-15-4-6-18(7-5-15)35(33,34)32-14-20(19-9-17(25)12-30-24(19)32)22-29-13-21(26)23(31-22)28-11-16-3-2-8-27-10-16/h4-7,9,12-14,16,27H,2-3,8,10-11H2,1H3,(H,28,29,31).

What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 515.01 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 67285616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).