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

C25H25ClFN5O3S — CID 67285874

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

2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 67285874) 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]methyl]cyclohexan-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]methyl]cyclohexan-1-ol
• PubChem CID: 67285874
• 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]methyl]cyclohexan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CCCCC4O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C25H25ClFN5O3S/c1-15-6-8-18(9-7-15)36(34,35)32-14-20(19-10-17(26)12-30-25(19)32)23-29-13-21(27)24(31-23)28-11-16-4-2-3-5-22(16)33/h6-10,12-14,16,22,33H,2-5,11H2,1H3,(H,28,29,31)
• InChIKey: VUOGDIVANPFBLB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.79
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]methyl]cyclohexan-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]methyl]cyclohexan-1-ol (CID 67285874) is 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-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]methyl]cyclohexan-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]methyl]cyclohexan-1-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CCCCC4O)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]methyl]cyclohexan-1-ol?

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

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]methyl]cyclohexan-1-ol?

2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 530.03 g/mol, XLogP of 4.79, 6 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]methyl]cyclohexan-1-ol is sourced from PubChem (CID 67285874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).