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

C26H27ClFN5O3S — CID 174643785

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

2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol (PubChem CID 174643785) has the molecular formula C26H27ClFN5O3S and a molecular weight of 544.05 g/mol. Its IUPAC name is 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol
• PubChem CID: 174643785
• Molecular Formula: C26H27ClFN5O3S
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.15
• IUPAC Name: 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCCC4CCCCC4O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H27ClFN5O3S/c1-16-6-8-19(9-7-16)37(35,36)33-15-21(20-12-18(27)13-31-26(20)33)24-30-14-22(28)25(32-24)29-11-10-17-4-2-3-5-23(17)34/h6-9,12-15,17,23,34H,2-5,10-11H2,1H3,(H,29,30,32)
• InChIKey: NJJKCBZNPRYXED-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol (CID 174643785) is 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol.

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

The canonical SMILES for 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCCC4CCCCC4O)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is NJJKCBZNPRYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3S/c1-16-6-8-19(9-7-16)37(35,36)33-15-21(20-12-18(27)13-31-26(20)33)24-30-14-22(28)25(32-24)29-11-10-17-4-2-3-5-23(17)34/h6-9,12-15,17,23,34H,2-5,10-11H2,1H3,(H,29,30,32).

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

2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol has a molecular weight of 544.05 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 174643785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).