[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate

C30H23N5O4S — CID 171637177

IUPAC[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)c1
InChIInChI=1S/C30H23N5O4S/c1-40(37,38)39-20-23-7-4-8-24(15-23)27-17-32-30(33-18-27)26-10-3-6-22(14-26)19-35-29(36)12-11-28(34-35)25-9-2-5-21(13-25)16-31/h2-15,17-18H,19-20H2,1H3
InChIKeyFJVBXHUJFMPUPV-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.43
Rot. Bonds8

About [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate

[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate (PubChem CID 171637177) has the molecular formula C30H23N5O4S and a molecular weight of 549.61 g/mol. Its IUPAC name is [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate
PubChem CID171637177
Molecular FormulaC30H23N5O4S
Molecular Weight549.61 g/mol
Exact Mass549.15
IUPAC Name[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)c1
InChIInChI=1S/C30H23N5O4S/c1-40(37,38)39-20-23-7-4-8-24(15-23)27-17-32-30(33-18-27)26-10-3-6-22(14-26)19-35-29(36)12-11-28(34-35)25-9-2-5-21(13-25)16-31/h2-15,17-18H,19-20H2,1H3
InChIKeyFJVBXHUJFMPUPV-UHFFFAOYSA-N
XLogP4.43
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 59484871
3-[1-[[3-[5-(1-butylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 162232348
3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride
CID 66983511
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601
3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 25173214
3-[1-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68509959
(2S)-2-acetamido-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methylbutanamide
CID 46836678
3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 71039093
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide
CID 75216629

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate (CID 171637177) is [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1cccc(-c2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)c1.
What is the InChIKey of [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate?
The InChIKey is FJVBXHUJFMPUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4S/c1-40(37,38)39-20-23-7-4-8-24(15-23)27-17-32-30(33-18-27)26-10-3-6-22(14-26)19-35-29(36)12-11-28(34-35)25-9-2-5-21(13-25)16-31/h2-15,17-18H,19-20H2,1H3.
What are the key properties of [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate?
[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate has a molecular weight of 549.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 171637177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).