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

C26H27N9O — CID 170627830

About 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]-4-pyridinyl]-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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627830) has the molecular formula C26H27N9O and a molecular weight of 481.56 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]-4-pyridinyl]-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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627830
• Molecular Formula: C26H27N9O
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1
• InChI: InChI=1S/C26H27N9O/c1-19-9-12-33(24-16-23(31-32-26(24)27)22-6-2-3-7-25(22)36)13-14-35(19)21-8-10-29-20(15-21)5-4-11-34-18-28-17-30-34/h2-3,6-8,10,15-19,36H,9,11-14H2,1H3,(H2,27,32)/t19-/m0/s1
• InChIKey: XJXIACWTEFOZCK-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-4-pyridinyl]-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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627830) is 2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]-4-pyridinyl]-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]-4-pyridinyl]-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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1.

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

The InChIKey is XJXIACWTEFOZCK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N9O/c1-19-9-12-33(24-16-23(31-32-26(24)27)22-6-2-3-7-25(22)36)13-14-35(19)21-8-10-29-20(15-21)5-4-11-34-18-28-17-30-34/h2-3,6-8,10,15-19,36H,9,11-14H2,1H3,(H2,27,32)/t19-/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]-4-pyridinyl]-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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 481.56 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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]-4-pyridinyl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).