(Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide

C31H33N7O2 — CID 123431413

About (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide

(Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide (PubChem CID 123431413) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide
• PubChem CID: 123431413
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide
• SMILES: [C-]#[N+]/C(=C\C(C)(C)C)C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C31H33N7O2/c1-31(2,3)18-25(33-4)30(39)36-21-12-14-22(15-13-21)38-29-26(28(32)34-19-35-29)27(37-38)20-10-16-24(17-11-20)40-23-8-6-5-7-9-23/h5-11,16-19,21-22H,12-15H2,1-3H3,(H,36,39)(H2,32,34,35)/b25-18-
• InChIKey: GDFVGEAXGDOMJX-BWAHOGKJSA-N
• XLogP: 6.32
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide?

The IUPAC name of (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide (CID 123431413) is (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide.

What is the SMILES notation for (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide?

The canonical SMILES for (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide?

The InChIKey is GDFVGEAXGDOMJX-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-31(2,3)18-25(33-4)30(39)36-21-12-14-22(15-13-21)38-29-26(28(32)34-19-35-29)27(37-38)20-10-16-24(17-11-20)40-23-8-6-5-7-9-23/h5-11,16-19,21-22H,12-15H2,1-3H3,(H,36,39)(H2,32,34,35)/b25-18-.

What are the key properties of (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide?

(Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide has a molecular weight of 535.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 123431413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).