2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

C29H41N11O3 — CID 25242366

About 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 25242366) has the molecular formula C29H41N11O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 25242366
• Molecular Formula: C29H41N11O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.34
• IUPAC Name: 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OCC(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C
• InChI: InChI=1S/C29H41N11O3/c1-19(2)17-43-29(42)37-12-10-36(11-13-37)24-8-6-23(7-9-24)33-28-34-27(30)40(35-28)26-14-25(31-18-32-26)38-15-20(3)39(22(5)41)21(4)16-38/h6-9,14,18-21H,10-13,15-17H2,1-5H3,(H3,30,33,34,35)/t20-,21+
• InChIKey: ZKDYFVZECYQCRH-OYRHEFFESA-N
• XLogP: 2.74
• TPSA: 150.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 25242366) is 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)OCC(C)C)CC5)cc4)nc3N)ncn2)C[C@@H]1C.

What is the InChIKey of 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is ZKDYFVZECYQCRH-OYRHEFFESA-N. The full InChI is InChI=1S/C29H41N11O3/c1-19(2)17-43-29(42)37-12-10-36(11-13-37)24-8-6-23(7-9-24)33-28-34-27(30)40(35-28)26-14-25(31-18-32-26)38-15-20(3)39(22(5)41)21(4)16-38/h6-9,14,18-21H,10-13,15-17H2,1-5H3,(H3,30,33,34,35)/t20-,21+.

What are the key properties of 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 25242366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).