[1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C31H36ClN7O5S — CID 87197139

About [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87197139) has the molecular formula C31H36ClN7O5S and a molecular weight of 654.19 g/mol. Its IUPAC name is [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87197139
• Molecular Formula: C31H36ClN7O5S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.22
• IUPAC Name: [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C(C(=O)NC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1)C(C)(C)C
• InChI: InChI=1S/C31H36ClN7O5S/c1-31(2,3)26(38(4)30(41)42)28(40)34-19-12-14-20(15-13-19)35-29-36-24(17-25(32)37-29)23-18-39(27-22(23)11-8-16-33-27)45(43,44)21-9-6-5-7-10-21/h5-11,16-20,26H,12-15H2,1-4H3,(H,34,40)(H,41,42)(H,35,36,37)
• InChIKey: BDVSWQNKOSFMKP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87197139) is [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(C(=O)NC1CCC(Nc2nc(Cl)cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)n2)CC1)C(C)(C)C.

What is the InChIKey of [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

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

What are the key properties of [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 654.19 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87197139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).