N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

C28H31N7OS — CID 58408055

IUPACN-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C28H31N7OS/c1-5-26(36)30-21-7-6-8-22(17-21)37-28-33-27(32-25-9-12-29-35(25)28)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,32)
InChIKeyVCVDBDWMAZPZDM-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.57
Rot. Bonds7

About N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 58408055) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID58408055
Molecular FormulaC28H31N7OS
Molecular Weight513.67 g/mol
Exact Mass513.23
IUPAC NameN-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C28H31N7OS/c1-5-26(36)30-21-7-6-8-22(17-21)37-28-33-27(32-25-9-12-29-35(25)28)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,32)
InChIKeyVCVDBDWMAZPZDM-UHFFFAOYSA-N
XLogP5.57
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 159852208
N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide
CID 123800526
2-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 143876910
N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129064188
N-[3-[2-[(5-ethyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 123669655
N-[3-[5-methyl-2-[[3-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86303860
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfanylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 143876905
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[3-[[2-[4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)-2-methylanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-2-methylanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[2-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[2-methyl-4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[2-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159148000
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 58408055) is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is VCVDBDWMAZPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-5-26(36)30-21-7-6-8-22(17-21)37-28-33-27(32-25-9-12-29-35(25)28)31-24-16-18(2)23(15-19(24)3)20-10-13-34(4)14-11-20/h5-9,12,15-17,20H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,31,32).
What are the key properties of N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 513.67 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 58408055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).