1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C26H39N9O3 — CID 175466829

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175466829) has the molecular formula C26H39N9O3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175466829
• Molecular Formula: C26H39N9O3
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.32
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CN1CCN(c2nccc(CNC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)n2)CC1
• InChI: InChI=1S/C26H39N9O3/c1-26(2,3)22(35-16-20(30-31-35)17-5-6-17)24(38)34-15-19(36)13-21(34)23(37)28-14-18-7-8-27-25(29-18)33-11-9-32(4)10-12-33/h7-8,16-17,19,21-22,36H,5-6,9-15H2,1-4H3,(H,28,37)/t19?,21?,22-/m1/s1
• InChIKey: IMYJQKFSADWRTM-KITAHSCOSA-N
• XLogP: 0.56
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 175466829) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CN1CCN(c2nccc(CNC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)n2)CC1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IMYJQKFSADWRTM-KITAHSCOSA-N. The full InChI is InChI=1S/C26H39N9O3/c1-26(2,3)22(35-16-20(30-31-35)17-5-6-17)24(38)34-15-19(36)13-21(34)23(37)28-14-18-7-8-27-25(29-18)33-11-9-32(4)10-12-33/h7-8,16-17,19,21-22,36H,5-6,9-15H2,1-4H3,(H,28,37)/t19?,21?,22-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).