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

C33H36ClN7O3 — CID 161455123

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

(Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide (PubChem CID 161455123) has the molecular formula C33H36ClN7O3 and a molecular weight of 614.15 g/mol. Its IUPAC name is (Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide
• PubChem CID: 161455123
• Molecular Formula: C33H36ClN7O3
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.26
• IUPAC Name: (Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C33H36ClN7O3/c1-19-7-13-23(16-24(19)34)44-26-14-8-20(15-27(26)43-6)29-28-30(35)37-18-38-31(28)41(40-29)22-11-9-21(10-12-22)39-32(42)25(36-5)17-33(2,3)4/h7-8,13-18,21-22H,9-12H2,1-4,6H3,(H,39,42)(H2,35,37,38)/b25-17-
• InChIKey: XLBWTJLVLWIEDB-UQQQWYQISA-N
• XLogP: 7.29
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide (CID 161455123) is (Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]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(Oc4ccc(C)c(Cl)c4)c(OC)c3)c3c(N)ncnc32)CC1.

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

The InChIKey is XLBWTJLVLWIEDB-UQQQWYQISA-N. The full InChI is InChI=1S/C33H36ClN7O3/c1-19-7-13-23(16-24(19)34)44-26-14-8-20(15-27(26)43-6)29-28-30(35)37-18-38-31(28)41(40-29)22-11-9-21(10-12-22)39-32(42)25(36-5)17-33(2,3)4/h7-8,13-18,21-22H,9-12H2,1-4,6H3,(H,39,42)(H2,35,37,38)/b25-17-.

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

(Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide has a molecular weight of 614.15 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[4-amino-3-[4-(3-chloro-4-methylphenoxy)-3-methoxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-2-isocyano-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 161455123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).