propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

C27H38N10O4S — CID 58613310

About propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate

propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58613310) has the molecular formula C27H38N10O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58613310
• Molecular Formula: C27H38N10O4S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.28
• IUPAC Name: propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CCCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(N5CCCN(S(C)(=O)=O)CC5)c4)n3)cc2)CC1
• InChI: InChI=1S/C27H38N10O4S/c1-3-19-41-27(38)35-15-13-33(14-16-35)22-7-5-21(6-8-22)30-26-31-25(28)37(32-26)23-9-10-29-24(20-23)34-11-4-12-36(18-17-34)42(2,39)40/h5-10,20H,3-4,11-19H2,1-2H3,(H3,28,30,31,32)
• InChIKey: NEWKDKDXLQOIKO-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	2.13
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 propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate (CID 58613310) is propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(c2ccc(Nc3nc(N)n(-c4ccnc(N5CCCN(S(C)(=O)=O)CC5)c4)n3)cc2)CC1.

What is the InChIKey of propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is NEWKDKDXLQOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10O4S/c1-3-19-41-27(38)35-15-13-33(14-16-35)22-7-5-21(6-8-22)30-26-31-25(28)37(32-26)23-9-10-29-24(20-23)34-11-4-12-36(18-17-34)42(2,39)40/h5-10,20H,3-4,11-19H2,1-2H3,(H3,28,30,31,32).

What are the key properties of propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate?

propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 598.73 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[4-[[5-amino-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58613310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).