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

C28H29ClFN5O5S — CID 90384017

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

ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate (PubChem CID 90384017) has the molecular formula C28H29ClFN5O5S and a molecular weight of 602.09 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate
• PubChem CID: 90384017
• Molecular Formula: C28H29ClFN5O5S
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.16
• IUPAC Name: ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCCC(O)(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C28H29ClFN5O5S/c1-3-40-24(36)11-18-5-4-10-28(37,13-18)34-26-23(30)15-31-25(33-26)22-16-35(27-21(22)12-19(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20/h6-9,12,14-16,18,37H,3-5,10-11,13H2,1-2H3,(H,31,33,34)
• InChIKey: UWRJJUUDHFQVQX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate (CID 90384017) is ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate.

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

The canonical SMILES for ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate is CCOC(=O)CC1CCCC(O)(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.

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

The InChIKey is UWRJJUUDHFQVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5S/c1-3-40-24(36)11-18-5-4-10-28(37,13-18)34-26-23(30)15-31-25(33-26)22-16-35(27-21(22)12-19(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20/h6-9,12,14-16,18,37H,3-5,10-11,13H2,1-2H3,(H,31,33,34).

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

ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate has a molecular weight of 602.09 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate is sourced from PubChem (CID 90384017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).