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

C25H25N9O — CID 170628271

IUPAC2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCn1ccnc1C#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
InChIInChI=1S/C25H25N9O/c1-32-14-11-28-23(32)8-7-22-27-10-9-24(29-22)34-13-4-12-33(15-16-34)20-17-19(30-31-25(20)26)18-5-2-3-6-21(18)35/h2-3,5-6,9-11,14,17,35H,4,12-13,15-16H2,1H3,(H2,26,31)
InChIKeyAZPLDOXXFVECDS-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.07
Rot. Bonds3

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

2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628271) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170628271
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCn1ccnc1C#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
InChIInChI=1S/C25H25N9O/c1-32-14-11-28-23(32)8-7-22-27-10-9-24(29-22)34-13-4-12-33(15-16-34)20-17-19(30-31-25(20)26)18-5-2-3-6-21(18)35/h2-3,5-6,9-11,14,17,35H,4,12-13,15-16H2,1H3,(H2,26,31)
InChIKeyAZPLDOXXFVECDS-UHFFFAOYSA-N
XLogP2.07
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628278
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea
CID 177249574
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
2-[6-amino-5-[4-[2-[3-(1,4-oxazepan-4-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627968
tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
CID 170628329
tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
CID 170628404
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
N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170627740
2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628531
2-[6-amino-5-[(5R)-5-methyl-4-[2-[2-(1-methylazetidin-3-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 177249567
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
CID 170628510

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628271) is 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is Cn1ccnc1C#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.
What is the InChIKey of 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is AZPLDOXXFVECDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-32-14-11-28-23(32)8-7-22-27-10-9-24(29-22)34-13-4-12-33(15-16-34)20-17-19(30-31-25(20)26)18-5-2-3-6-21(18)35/h2-3,5-6,9-11,14,17,35H,4,12-13,15-16H2,1H3,(H2,26,31).
What are the key properties of 2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 467.54 g/mol, XLogP of 2.07, 3 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-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).