2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H27F2N7O — CID 170627781

About 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627781) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627781
• Molecular Formula: C26H27F2N7O
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CC2CC(F)(F)C2)n1
• InChI: InChI=1S/C26H27F2N7O/c1-17-9-11-34(21-14-20(32-33-25(21)29)19-4-2-3-5-22(19)36)12-13-35(17)24-8-10-30-23(31-24)7-6-18-15-26(27,28)16-18/h2-5,8,10,14,17-18,36H,9,11-13,15-16H2,1H3,(H2,29,33)/t17-/m1/s1
• InChIKey: GKLDDLJKONZPKR-QGZVFWFLSA-N
• XLogP: 3.72
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627781) is 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CC2CC(F)(F)C2)n1.

What is the InChIKey of 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is GKLDDLJKONZPKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-17-9-11-34(21-14-20(32-33-25(21)29)19-4-2-3-5-22(19)36)12-13-35(17)24-8-10-30-23(31-24)7-6-18-15-26(27,28)16-18/h2-5,8,10,14,17-18,36H,9,11-13,15-16H2,1H3,(H2,29,33)/t17-/m1/s1.

What are the key properties of 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 491.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).