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

C23H27N7O2 — CID 170628597

IUPAC2-[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
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CO)n1
InChIInChI=1S/C23H27N7O2/c1-16-9-11-29(12-13-30(16)22-8-10-25-21(26-22)7-4-14-31)19-15-18(27-28-23(19)24)17-5-2-3-6-20(17)32/h2-8,10,15-16,31-32H,9,11-14H2,1H3,(H2,24,28)/b7-4+/t16-/m1/s1
InChIKeyXMHRDKDXKQHKJF-IEXSPKMKSA-N
MW433.52 g/mol
LogP2.33
Rot. Bonds5

About 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

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 (PubChem CID 170628597) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170628597
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-[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
SMILESC[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CO)n1
InChIInChI=1S/C23H27N7O2/c1-16-9-11-29(12-13-30(16)22-8-10-25-21(26-22)7-4-14-31)19-15-18(27-28-23(19)24)17-5-2-3-6-20(17)32/h2-8,10,15-16,31-32H,9,11-14H2,1H3,(H2,24,28)/b7-4+/t16-/m1/s1
InChIKeyXMHRDKDXKQHKJF-IEXSPKMKSA-N
XLogP2.33
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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
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-[(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)-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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/CO)n1.
What is the InChIKey of 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?
The InChIKey is XMHRDKDXKQHKJF-IEXSPKMKSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-16-9-11-29(12-13-30(16)22-8-10-25-21(26-22)7-4-14-31)19-15-18(27-28-23(19)24)17-5-2-3-6-20(17)32/h2-8,10,15-16,31-32H,9,11-14H2,1H3,(H2,24,28)/b7-4+/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 433.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170628597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).