N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C32H41FN6O3Si — CID 176774266

About N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 176774266) has the molecular formula C32H41FN6O3Si and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 176774266
• Molecular Formula: C32H41FN6O3Si
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.30
• IUPAC Name: N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C32H41FN6O3Si/c1-32(2,3)43(5,6)42-24-9-7-8-23(17-24)39-30-27(29(34)36-19-37-30)28(38-39)21-12-10-20(11-13-21)18-35-31(40)25-16-22(33)14-15-26(25)41-4/h10-16,19,23-24H,7-9,17-18H2,1-6H3,(H,35,40)(H2,34,36,37)/t23-,24-/m1/s1
• InChIKey: QHYNWEQIZQVPTN-DNQXCXABSA-N
• XLogP: 6.66
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 176774266) is N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is QHYNWEQIZQVPTN-DNQXCXABSA-N. The full InChI is InChI=1S/C32H41FN6O3Si/c1-32(2,3)43(5,6)42-24-9-7-8-23(17-24)39-30-27(29(34)36-19-37-30)28(38-39)21-12-10-20(11-13-21)18-35-31(40)25-16-22(33)14-15-26(25)41-4/h10-16,19,23-24H,7-9,17-18H2,1-6H3,(H,35,40)(H2,34,36,37)/t23-,24-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 604.80 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 176774266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).