N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide

C30H38IN7O2 — CID 145124670

About N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide

N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide (PubChem CID 145124670) has the molecular formula C30H38IN7O2 and a molecular weight of 655.59 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide
• PubChem CID: 145124670
• Molecular Formula: C30H38IN7O2
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.21
• IUPAC Name: N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide
• SMILES: CC(C)CI(C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)N(C)C
• InChI: InChI=1S/C30H38IN7O2/c1-20(2)18-31(37(3)4)30(39)35-22-12-14-23(15-13-22)38-29-26(28(32)33-19-34-29)27(36-38)21-10-16-25(17-11-21)40-24-8-6-5-7-9-24/h5-11,16-17,19-20,22-23H,12-15,18H2,1-4H3,(H,35,39)(H2,32,33,34)
• InChIKey: YXUYYWGWWVIKBV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide?

The IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide (CID 145124670) is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide.

What is the SMILES notation for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide?

The canonical SMILES for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide is CC(C)CI(C(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)N(C)C.

What is the InChIKey of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide?

The InChIKey is YXUYYWGWWVIKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38IN7O2/c1-20(2)18-31(37(3)4)30(39)35-22-12-14-23(15-13-22)38-29-26(28(32)33-19-34-29)27(36-38)21-10-16-25(17-11-21)40-24-8-6-5-7-9-24/h5-11,16-17,19-20,22-23H,12-15,18H2,1-4H3,(H,35,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide?

N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide has a molecular weight of 655.59 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-1-[dimethylamino(2-methylpropyl)-λ3-iodanyl]formamide is sourced from PubChem (CID 145124670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).