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

C25H29N7O — CID 170627622

IUPAC2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/C2CC2)n1
InChIInChI=1S/C25H29N7O/c1-17-11-13-31(21-16-20(29-30-25(21)26)19-4-2-3-5-22(19)33)14-15-32(17)24-10-12-27-23(28-24)9-8-18-6-7-18/h2-5,8-10,12,16-18,33H,6-7,11,13-15H2,1H3,(H2,26,30)/b9-8+/t17-/m0/s1
InChIKeyMUTYWQSVKKMEIE-IJDCCNJMSA-N
MW443.56 g/mol
LogP3.75
Rot. Bonds5

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

2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627622) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
PubChem CID170627622
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
SMILESC[C@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(/C=C/C2CC2)n1
InChIInChI=1S/C25H29N7O/c1-17-11-13-31(21-16-20(29-30-25(21)26)19-4-2-3-5-22(19)33)14-15-32(17)24-10-12-27-23(28-24)9-8-18-6-7-18/h2-5,8-10,12,16-18,33H,6-7,11,13-15H2,1H3,(H2,26,30)/b9-8+/t17-/m0/s1
InChIKeyMUTYWQSVKKMEIE-IJDCCNJMSA-N
XLogP3.75
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[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)-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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 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) is 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]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/C2CC2)n1.
What is the InChIKey of 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
The InChIKey is MUTYWQSVKKMEIE-IJDCCNJMSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-11-13-31(21-16-20(29-30-25(21)26)19-4-2-3-5-22(19)33)14-15-32(17)24-10-12-27-23(28-24)9-8-18-6-7-18/h2-5,8-10,12,16-18,33H,6-7,11,13-15H2,1H3,(H2,26,30)/b9-8+/t17-/m0/s1.
What are the key properties of 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 443.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(5S)-4-[2-[(E)-2-cyclopropylethenyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).