4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile

C27H26N10O — CID 170627872

About 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile

4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile (PubChem CID 170627872) has the molecular formula C27H26N10O and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile
• PubChem CID: 170627872
• Molecular Formula: C27H26N10O
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.23
• IUPAC Name: 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1C#N
• InChI: InChI=1S/C27H26N10O/c1-19-9-12-35(25-15-23(33-34-27(25)29)20-5-2-3-7-26(20)38)13-14-37(19)24-8-10-31-22(21(24)16-28)6-4-11-36-18-30-17-32-36/h2-3,5,7-8,10,15,17-19,38H,9,11-14H2,1H3,(H2,29,34)/t19-/m1/s1
• InChIKey: XKAPGEOQLHQBFN-LJQANCHMSA-N
• XLogP: 2.45
• TPSA: 145.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	2.45
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 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The IUPAC name of 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile (CID 170627872) is 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The canonical SMILES for 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2cncn2)c1C#N.

What is the InChIKey of 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

The InChIKey is XKAPGEOQLHQBFN-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N10O/c1-19-9-12-35(25-15-23(33-34-27(25)29)20-5-2-3-7-26(20)38)13-14-37(19)24-8-10-31-22(21(24)16-28)6-4-11-36-18-30-17-32-36/h2-3,5,7-8,10,15,17-19,38H,9,11-14H2,1H3,(H2,29,34)/t19-/m1/s1.

What are the key properties of 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile?

4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 170627872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).