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

C26H27N9O — CID 170627851

IUPAC2-[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
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2ccnc2)n1
InChIInChI=1S/C26H27N9O/c1-19-9-13-34(22-17-21(31-32-26(22)27)20-5-2-3-6-23(20)36)15-16-35(19)25-8-10-29-24(30-25)7-4-12-33-14-11-28-18-33/h2-3,5-6,8,10-11,14,17-19,36H,9,12-13,15-16H2,1H3,(H2,27,32)/t19-/m1/s1
InChIKeyVTRFHKGHYBWPFE-LJQANCHMSA-N
MW481.56 g/mol
LogP2.57
Rot. Bonds4

About 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

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 (PubChem CID 170627851) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170627851
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name2-[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
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2ccnc2)n1
InChIInChI=1S/C26H27N9O/c1-19-9-13-34(22-17-21(31-32-26(22)27)20-5-2-3-6-23(20)36)15-16-35(19)25-8-10-29-24(30-25)7-4-12-33-14-11-28-18-33/h2-3,5-6,8,10-11,14,17-19,36H,9,12-13,15-16H2,1H3,(H2,27,32)/t19-/m1/s1
InChIKeyVTRFHKGHYBWPFE-LJQANCHMSA-N
XLogP2.57
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.57
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)-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-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
CID 170628578
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-[(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-[(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
2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627750
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
2-[6-amino-5-[5-methyl-4-[2-(3-morpholin-4-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol;methoxymethane
CID 170627692
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
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-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
CID 170627990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCn2ccnc2)n1.
What is the InChIKey of 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?
The InChIKey is VTRFHKGHYBWPFE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N9O/c1-19-9-13-34(22-17-21(31-32-26(22)27)20-5-2-3-6-23(20)36)15-16-35(19)25-8-10-29-24(30-25)7-4-12-33-14-11-28-18-33/h2-3,5-6,8,10-11,14,17-19,36H,9,12-13,15-16H2,1H3,(H2,27,32)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.56 g/mol, XLogP of 2.57, 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-[(5R)-4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).