3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C24H23ClFN5O3S — CID 67285523

About 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 67285523) has the molecular formula C24H23ClFN5O3S and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 67285523
• Molecular Formula: C24H23ClFN5O3S
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.12
• IUPAC Name: 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: CC1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C24H23ClFN5O3S/c1-24(32)9-5-6-16(11-24)29-22-20(26)13-27-21(30-22)19-14-31(23-18(19)10-15(25)12-28-23)35(33,34)17-7-3-2-4-8-17/h2-4,7-8,10,12-14,16,32H,5-6,9,11H2,1H3,(H,27,29,30)
• InChIKey: IASHWZRASXQYQR-UHFFFAOYSA-N
• XLogP: 4.63
• 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	516.00
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 67285523) is 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

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

The canonical SMILES for 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Cl)cc34)ncc2F)C1.

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

The InChIKey is IASHWZRASXQYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3S/c1-24(32)9-5-6-16(11-24)29-22-20(26)13-27-21(30-22)19-14-31(23-18(19)10-15(25)12-28-23)35(33,34)17-7-3-2-4-8-17/h2-4,7-8,10,12-14,16,32H,5-6,9,11H2,1H3,(H,27,29,30).

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

3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 516.00 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 67285523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).