4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C33H40FN7O3 — CID 71289231

About 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 71289231) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 71289231
• Molecular Formula: C33H40FN7O3
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.32
• IUPAC Name: 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCCCNc1ncc2c(-c3ccc(C(=O)N[C@H](C(=O)Nc4ccc(F)cc4)C(C)C)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C33H40FN7O3/c1-4-5-18-35-33-36-19-27-29(40-41(30(27)39-33)25-14-16-26(42)17-15-25)21-6-8-22(9-7-21)31(43)38-28(20(2)3)32(44)37-24-12-10-23(34)11-13-24/h6-13,19-20,25-26,28,42H,4-5,14-18H2,1-3H3,(H,37,44)(H,38,43)(H,35,36,39)/t25?,26?,28-/m0/s1
• InChIKey: LCOVQLQFXFWVJM-ZRZZZMTFSA-N
• XLogP: 5.71
• TPSA: 134.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 71289231) is 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CCCCNc1ncc2c(-c3ccc(C(=O)N[C@H](C(=O)Nc4ccc(F)cc4)C(C)C)cc3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is LCOVQLQFXFWVJM-ZRZZZMTFSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-4-5-18-35-33-36-19-27-29(40-41(30(27)39-33)25-14-16-26(42)17-15-25)21-6-8-22(9-7-21)31(43)38-28(20(2)3)32(44)37-24-12-10-23(34)11-13-24/h6-13,19-20,25-26,28,42H,4-5,14-18H2,1-3H3,(H,37,44)(H,38,43)(H,35,36,39)/t25?,26?,28-/m0/s1.

What are the key properties of 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?

4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 601.73 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[(2S)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 71289231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).