2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C25H26N10O — CID 170628296

About 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628296) has the molecular formula C25H26N10O and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628296
• Molecular Formula: C25H26N10O
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.23
• IUPAC Name: 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)n1
• InChI: InChI=1S/C25H26N10O/c1-18-9-12-33(21-15-20(31-32-25(21)26)19-5-2-3-6-22(19)36)13-14-35(18)24-8-10-28-23(30-24)7-4-11-34-17-27-16-29-34/h2-3,5-6,8,10,15-18,36H,9,11-14H2,1H3,(H2,26,32)/t18-/m0/s1
• InChIKey: LGVCLCMUGJBBGN-SFHVURJKSA-N
• XLogP: 1.97
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628296) is 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)n1.

What is the InChIKey of 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is LGVCLCMUGJBBGN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N10O/c1-18-9-12-33(21-15-20(31-32-25(21)26)19-5-2-3-6-22(19)36)13-14-35(18)24-8-10-28-23(30-24)7-4-11-34-17-27-16-29-34/h2-3,5-6,8,10,15-18,36H,9,11-14H2,1H3,(H2,26,32)/t18-/m0/s1.

What are the key properties of 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 482.55 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).