2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C25H25ClFN5O3S — CID 67285725

About 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 67285725) has the molecular formula C25H25ClFN5O3S and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 67285725
• Molecular Formula: C25H25ClFN5O3S
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4(C)O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C25H25ClFN5O3S/c1-15-6-8-17(9-7-15)36(34,35)32-14-19(18-11-16(26)12-29-24(18)32)22-28-13-20(27)23(31-22)30-21-5-3-4-10-25(21,2)33/h6-9,11-14,21,33H,3-5,10H2,1-2H3,(H,28,30,31)
• InChIKey: KJTUMPASUSEVBA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 67285725) is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4(C)O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is KJTUMPASUSEVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3S/c1-15-6-8-17(9-7-15)36(34,35)32-14-19(18-11-16(26)12-29-24(18)32)22-28-13-20(27)23(31-22)30-21-5-3-4-10-25(21,2)33/h6-9,11-14,21,33H,3-5,10H2,1-2H3,(H,28,30,31).

What are the key properties of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 530.03 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 67285725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).