tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate

C30H34ClFN6O4S — CID 174982446

About tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate

tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate (PubChem CID 174982446) has the molecular formula C30H34ClFN6O4S and a molecular weight of 629.16 g/mol. Its IUPAC name is tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate
• PubChem CID: 174982446
• Molecular Formula: C30H34ClFN6O4S
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.20
• IUPAC Name: tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCN(C(=O)OC(C)(C)C)C4CCCCC4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C30H34ClFN6O4S/c1-19-10-12-22(13-11-19)43(40,41)38-17-24(23-14-20(31)15-34-28(23)38)26-33-16-25(32)27(36-26)35-18-37(21-8-6-5-7-9-21)29(39)42-30(2,3)4/h10-17,21H,5-9,18H2,1-4H3,(H,33,35,36)
• InChIKey: OKRMMZUPEDHADI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate?

The IUPAC name of tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate (CID 174982446) is tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate.

What is the SMILES notation for tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate?

The canonical SMILES for tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCN(C(=O)OC(C)(C)C)C4CCCCC4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate?

The InChIKey is OKRMMZUPEDHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O4S/c1-19-10-12-22(13-11-19)43(40,41)38-17-24(23-14-20(31)15-34-28(23)38)26-33-16-25(32)27(36-26)35-18-37(21-8-6-5-7-9-21)29(39)42-30(2,3)4/h10-17,21H,5-9,18H2,1-4H3,(H,33,35,36).

What are the key properties of tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate?

tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate has a molecular weight of 629.16 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 174982446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).