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

C24H25ClFN5O3S — CID 166863358

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

3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 166863358) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 166863358
• Molecular Formula: C24H25ClFN5O3S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: CC1=CC=C(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(O)C4)n3)c3cc(Cl)cnc32)CC1
• InChI: InChI=1S/C24H25ClFN5O3S/c1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16/h5,7,9,11-13,16-17,32H,2-4,6,8,10H2,1H3,(H,27,29,30)
• InChIKey: TYRIVGYMERKZRG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol (CID 166863358) is 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol.

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

The canonical SMILES for 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol is CC1=CC=C(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(O)C4)n3)c3cc(Cl)cnc32)CC1.

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

The InChIKey is TYRIVGYMERKZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16/h5,7,9,11-13,16-17,32H,2-4,6,8,10H2,1H3,(H,27,29,30).

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

3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 518.01 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-chloro-1-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166863358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).