1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide

C27H33FN10O — CID 171477924

About 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 171477924) has the molecular formula C27H33FN10O and a molecular weight of 532.63 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 171477924
• Molecular Formula: C27H33FN10O
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.28
• IUPAC Name: 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: Cc1cc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
• InChI: InChI=1S/C27H33FN10O/c1-17-11-18(5-6-19(17)12-30-25(39)23-16-38(36-35-23)27(2,3)4)24-22(28)14-31-26(34-24)33-20-13-32-37(15-20)21-7-9-29-10-8-21/h5-6,11,13-16,21,29H,7-10,12H2,1-4H3,(H,30,39)(H,31,33,34)
• InChIKey: WEOCIDFDVOOUOJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide (CID 171477924) is 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide is Cc1cc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1.

What is the InChIKey of 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The InChIKey is WEOCIDFDVOOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN10O/c1-17-11-18(5-6-19(17)12-30-25(39)23-16-38(36-35-23)27(2,3)4)24-22(28)14-31-26(34-24)33-20-13-32-37(15-20)21-7-9-29-10-8-21/h5-6,11,13-16,21,29H,7-10,12H2,1-4H3,(H,30,39)(H,31,33,34).

What are the key properties of 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide?

1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[5-fluoro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171477924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).