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

C29H40N10O3 — CID 58613331

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

propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58613331) has the molecular formula C29H40N10O3 and a molecular weight of 576.71 g/mol. Its IUPAC name is propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58613331
• Molecular Formula: C29H40N10O3
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.33
• IUPAC Name: propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-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)OC(C)C)CC5)cc4)nc3N)ccn2)C[C@@H]1C
• InChI: InChI=1S/C29H40N10O3/c1-19(2)42-29(41)36-14-12-35(13-15-36)24-8-6-23(7-9-24)32-28-33-27(30)39(34-28)25-10-11-31-26(16-25)37-17-20(3)38(22(5)40)21(4)18-37/h6-11,16,19-21H,12-15,17-18H2,1-5H3,(H3,30,32,33,34)/t20-,21+
• InChIKey: RMTKJIVOLAKQRR-OYRHEFFESA-N
• XLogP: 3.10
• TPSA: 137.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 58613331) is propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-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)OC(C)C)CC5)cc4)nc3N)ccn2)C[C@@H]1C.

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

The InChIKey is RMTKJIVOLAKQRR-OYRHEFFESA-N. The full InChI is InChI=1S/C29H40N10O3/c1-19(2)42-29(41)36-14-12-35(13-15-36)24-8-6-23(7-9-24)32-28-33-27(30)39(34-28)25-10-11-31-26(16-25)37-17-20(3)38(22(5)40)21(4)18-37/h6-11,16,19-21H,12-15,17-18H2,1-5H3,(H3,30,32,33,34)/t20-,21+.

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

propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 576.71 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58613331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).