2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol

C25H25N9O — CID 170628578

IUPAC2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
SMILESCC1CN(c2ccnc(C#CCn3ccnc3)n2)CCN1c1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C25H25N9O/c1-18-16-33(24-8-9-28-23(29-24)7-4-11-32-12-10-27-17-32)13-14-34(18)21-15-20(30-31-25(21)26)19-5-2-3-6-22(19)35/h2-3,5-6,8-10,12,15,17-18,35H,11,13-14,16H2,1H3,(H2,26,31)
InChIKeyUSZMPFOKIDAUKC-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.18
Rot. Bonds4

About 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628578) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID170628578
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
SMILESCC1CN(c2ccnc(C#CCn3ccnc3)n2)CCN1c1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C25H25N9O/c1-18-16-33(24-8-9-28-23(29-24)7-4-11-32-12-10-27-17-32)13-14-34(18)21-15-20(30-31-25(21)26)19-5-2-3-6-22(19)35/h2-3,5-6,8-10,12,15,17-18,35H,11,13-14,16H2,1H3,(H2,26,31)
InChIKeyUSZMPFOKIDAUKC-UHFFFAOYSA-N
XLogP2.18
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.18
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-[(5R)-4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627851
2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 170628549
2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 170628393
2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
CID 170627990
2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
CID 170628411
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)-4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628374
2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627940
2-[6-amino-5-[(5S)-5-methyl-4-[2-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628296
2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 170628495
2-[6-amino-5-[(5R)-4-[2-[3-[(3R)-3-fluoropyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628107
1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrrolidine-3-carbonitrile
CID 170628281

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol (CID 170628578) is 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol is CC1CN(c2ccnc(C#CCn3ccnc3)n2)CCN1c1cc(-c2ccccc2O)nnc1N.
What is the InChIKey of 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is USZMPFOKIDAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-18-16-33(24-8-9-28-23(29-24)7-4-11-32-12-10-27-17-32)13-14-34(18)21-15-20(30-31-25(21)26)19-5-2-3-6-22(19)35/h2-3,5-6,8-10,12,15,17-18,35H,11,13-14,16H2,1H3,(H2,26,31).
What are the key properties of 2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 467.54 g/mol, XLogP of 2.18, 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-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).