N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide

C29H35N7O4S — CID 163284366

About N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide

N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide (PubChem CID 163284366) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide
• PubChem CID: 163284366
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(NS(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H35N7O4S/c1-5-17-35-27(37)23-18-30-28(33-26(23)36(35)25-8-6-7-24(32-25)29(2,3)38)31-21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-41(4,39)40/h5-10,13-14,18,20,22,34,38H,1,11-12,15-17H2,2-4H3,(H,30,31,33)
• InChIKey: IJJVUPBHDFIQGG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide (CID 163284366) is N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCC(NS(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide?

The InChIKey is IJJVUPBHDFIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-5-17-35-27(37)23-18-30-28(33-26(23)36(35)25-8-6-7-24(32-25)29(2,3)38)31-21-13-9-19(10-14-21)20-11-15-22(16-12-20)34-41(4,39)40/h5-10,13-14,18,20,22,34,38H,1,11-12,15-17H2,2-4H3,(H,30,31,33).

What are the key properties of N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide?

N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide has a molecular weight of 577.71 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 163284366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).