tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate

C31H36ClN7O5S — CID 87191760

About tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 87191760) has the molecular formula C31H36ClN7O5S and a molecular weight of 654.19 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 87191760
• Molecular Formula: C31H36ClN7O5S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.22
• IUPAC Name: tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CN(CC(=O)NC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36ClN7O5S/c1-31(2,3)44-30(41)38(4)19-27(40)34-20-12-14-21(15-13-20)35-29-36-25(17-26(32)37-29)24-18-39(28-23(24)11-8-16-33-28)45(42,43)22-9-6-5-7-10-22/h5-11,16-18,20-21H,12-15,19H2,1-4H3,(H,34,40)(H,35,36,37)
• InChIKey: JUEDUEHABKWDOD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 87191760) is tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is JUEDUEHABKWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O5S/c1-31(2,3)44-30(41)38(4)19-27(40)34-20-12-14-21(15-13-20)35-29-36-25(17-26(32)37-29)24-18-39(28-23(24)11-8-16-33-28)45(42,43)22-9-6-5-7-10-22/h5-11,16-18,20-21H,12-15,19H2,1-4H3,(H,34,40)(H,35,36,37).

What are the key properties of tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 654.19 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 87191760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).