tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

C29H32ClFN6O4S — CID 86719748

About tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 86719748) has the molecular formula C29H32ClFN6O4S and a molecular weight of 615.13 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 86719748
• Molecular Formula: C29H32ClFN6O4S
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.19
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C29H32ClFN6O4S/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36)/t19-,20+/m1/s1
• InChIKey: OBOQAACWTDYUKU-UXHICEINSA-N
• XLogP: 6.08
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 86719748) is tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is OBOQAACWTDYUKU-UXHICEINSA-N. The full InChI is InChI=1S/C29H32ClFN6O4S/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36)/t19-,20+/m1/s1.

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

tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 615.13 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86719748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).