2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H33FN8O — CID 170628508

IUPAC2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CN(C)CCF)n1
InChIInChI=1S/C26H33FN8O/c1-19-10-14-34(22-18-21(31-32-26(22)28)20-6-3-4-7-23(20)36)16-17-35(19)25-9-12-29-24(30-25)8-5-13-33(2)15-11-27/h3-9,12,18-19,36H,10-11,13-17H2,1-2H3,(H2,28,32)/b8-5+
InChIKeyJJRUWYDZRRVECD-VMPITWQZSA-N
MW492.60 g/mol
LogP3.24
Rot. Bonds8

About 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628508) has the molecular formula C26H33FN8O and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170628508
Molecular FormulaC26H33FN8O
Molecular Weight492.60 g/mol
Exact Mass492.28
IUPAC Name2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESCC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CN(C)CCF)n1
InChIInChI=1S/C26H33FN8O/c1-19-10-14-34(22-18-21(31-32-26(22)28)20-6-3-4-7-23(20)36)16-17-35(19)25-9-12-29-24(30-25)8-5-13-33(2)15-11-27/h3-9,12,18-19,36H,10-11,13-17H2,1-2H3,(H2,28,32)/b8-5+
InChIKeyJJRUWYDZRRVECD-VMPITWQZSA-N
XLogP3.24
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol with MolForge

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Related Compounds

2-[6-amino-5-[(5R)-4-[2-[(E)-3-hydroxyprop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628597
2-[6-amino-5-[(5R)-4-[2-(3-methoxyprop-1-enyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 177249526
2-[6-amino-5-[(5R)-4-[2-[(E)-3-(azetidin-1-yl)prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628357
2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627622
2-[6-amino-5-[(5R)-4-[2-[2-(3,3-difluorocyclobutyl)ethynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627781
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-[(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-[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-[(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
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628508) is 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CN(C)CCF)n1.
What is the InChIKey of 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is JJRUWYDZRRVECD-VMPITWQZSA-N. The full InChI is InChI=1S/C26H33FN8O/c1-19-10-14-34(22-18-21(31-32-26(22)28)20-6-3-4-7-23(20)36)16-17-35(19)25-9-12-29-24(30-25)8-5-13-33(2)15-11-27/h3-9,12,18-19,36H,10-11,13-17H2,1-2H3,(H2,28,32)/b8-5+.
What are the key properties of 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 492.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-[2-[(E)-3-[2-fluoroethyl(methyl)amino]prop-1-enyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).