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

C27H30F2N8O — CID 170628282

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

2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628282) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]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-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628282
• Molecular Formula: C27H30F2N8O
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: 2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCC(F)(F)C2)n1
• InChI: InChI=1S/C27H30F2N8O/c1-19-9-13-36(22-17-21(33-34-26(22)30)20-5-2-3-6-23(20)38)15-16-37(19)25-8-11-31-24(32-25)7-4-12-35-14-10-27(28,29)18-35/h2-3,5-6,8,11,17,19,38H,9-10,12-16,18H2,1H3,(H2,30,34)/t19-/m1/s1
• InChIKey: CEYJVLQOSRYDEN-LJQANCHMSA-N
• XLogP: 3.02
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
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-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]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-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628282) is 2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]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-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]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-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CCC(F)(F)C2)n1.

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

The InChIKey is CEYJVLQOSRYDEN-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-19-9-13-36(22-17-21(33-34-26(22)30)20-5-2-3-6-23(20)38)15-16-37(19)25-8-11-31-24(32-25)7-4-12-35-14-10-27(28,29)18-35/h2-3,5-6,8,11,17,19,38H,9-10,12-16,18H2,1H3,(H2,30,34)/t19-/m1/s1.

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

2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 520.59 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5R)-4-[2-[3-(3,3-difluoropyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).