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

C26H32N8O2 — CID 170628252

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

2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628252) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]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-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628252
• Molecular Formula: C26H32N8O2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26
• IUPAC Name: 2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: COC[C@H](C)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
• InChI: InChI=1S/C26H32N8O2/c1-19(18-36-2)28-11-5-9-24-29-12-10-25(30-24)34-14-6-13-33(15-16-34)22-17-21(31-32-26(22)27)20-7-3-4-8-23(20)35/h3-4,7-8,10,12,17,19,28,35H,6,11,13-16,18H2,1-2H3,(H2,27,32)/t19-/m0/s1
• InChIKey: UGPTXFIRKTUASC-IBGZPJMESA-N
• XLogP: 1.91
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
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-[[(2S)-1-methoxypropan-2-yl]amino]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-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628252) is 2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]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-[[(2S)-1-methoxypropan-2-yl]amino]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-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is COC[C@H](C)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.

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

The InChIKey is UGPTXFIRKTUASC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N8O2/c1-19(18-36-2)28-11-5-9-24-29-12-10-25(30-24)34-14-6-13-33(15-16-34)22-17-21(31-32-26(22)27)20-7-3-4-8-23(20)35/h3-4,7-8,10,12,17,19,28,35H,6,11,13-16,18H2,1-2H3,(H2,27,32)/t19-/m0/s1.

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

2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 488.60 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[4-[2-[3-[[(2S)-1-methoxypropan-2-yl]amino]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).