2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine

C31H44N8O — CID 170628486

About 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine

2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine (PubChem CID 170628486) has the molecular formula C31H44N8O and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine.

Molecular Properties

• Compound Name: 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine
• PubChem CID: 170628486
• Molecular Formula: C31H44N8O
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.36
• IUPAC Name: 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine
• SMILES: CC.CC1CCN(CC#Cc2nccc(N3CCCC[C@@H](N)C3)n2)C1.Cc1cc(-c2ccccc2O)nnc1N
• InChI: InChI=1S/C18H27N5.C11H11N3O.C2H6/c1-15-8-12-22(13-15)10-4-6-17-20-9-7-18(21-17)23-11-3-2-5-16(19)14-23;1-7-6-9(13-14-11(7)12)8-4-2-3-5-10(8)15;1-2/h7,9,15-16H,2-3,5,8,10-14,19H2,1H3;2-6,15H,1H3,(H2,12,14);1-2H3/t15?,16-;;/m1../s1
• InChIKey: GOTWORHUMNCQGZ-VKJSWWLDSA-N
• XLogP: 4.25
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine?

The IUPAC name of 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine (CID 170628486) is 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine.

What is the SMILES notation for 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine?

The canonical SMILES for 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine is CC.CC1CCN(CC#Cc2nccc(N3CCCC[C@@H](N)C3)n2)C1.Cc1cc(-c2ccccc2O)nnc1N.

What is the InChIKey of 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine?

The InChIKey is GOTWORHUMNCQGZ-VKJSWWLDSA-N. The full InChI is InChI=1S/C18H27N5.C11H11N3O.C2H6/c1-15-8-12-22(13-15)10-4-6-17-20-9-7-18(21-17)23-11-3-2-5-16(19)14-23;1-7-6-9(13-14-11(7)12)8-4-2-3-5-10(8)15;1-2/h7,9,15-16H,2-3,5,8,10-14,19H2,1H3;2-6,15H,1H3,(H2,12,14);1-2H3/t15?,16-;;/m1../s1.

What are the key properties of 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine?

2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine has a molecular weight of 544.75 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine is sourced from PubChem (CID 170628486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).