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

C27H32N8O2 — CID 170628541

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

2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628541) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628541
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@H]1COCCN1CC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
• InChI: InChI=1S/C27H32N8O2/c1-20-19-37-17-16-33(20)11-4-8-25-29-10-9-26(30-25)35-13-5-12-34(14-15-35)23-18-22(31-32-27(23)28)21-6-2-3-7-24(21)36/h2-3,6-7,9-10,18,20,36H,5,11-17,19H2,1H3,(H2,28,32)/t20-/m0/s1
• InChIKey: KSIIOZJOYPTUPR-FQEVSTJZSA-N
• XLogP: 2.01
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.01
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-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628541) is 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@H]1COCCN1CC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.

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

The InChIKey is KSIIOZJOYPTUPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-20-19-37-17-16-33(20)11-4-8-25-29-10-9-26(30-25)35-13-5-12-34(14-15-35)23-18-22(31-32-27(23)28)21-6-2-3-7-24(21)36/h2-3,6-7,9-10,18,20,36H,5,11-17,19H2,1H3,(H2,28,32)/t20-/m0/s1.

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

2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 500.61 g/mol, XLogP of 2.01, 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-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).