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

C26H28N8O2S — CID 53304002

IUPACN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1
InChIInChI=1S/C26H28N8O2S/c1-4-24(35)28-18-6-5-7-20(16-18)37-26-31-25(30-23-10-11-27-34(23)26)29-21-9-8-19(17-22(21)36-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30)
InChIKeyMPDCODUAKCMXMO-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.90
Rot. Bonds8

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

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53304002) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID53304002
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1
InChIInChI=1S/C26H28N8O2S/c1-4-24(35)28-18-6-5-7-20(16-18)37-26-31-25(30-23-10-11-27-34(23)26)29-21-9-8-19(17-22(21)36-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30)
InChIKeyMPDCODUAKCMXMO-UHFFFAOYSA-N
XLogP3.90
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 53304002) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-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-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is MPDCODUAKCMXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-4-24(35)28-18-6-5-7-20(16-18)37-26-31-25(30-23-10-11-27-34(23)26)29-21-9-8-19(17-22(21)36-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H,29,30).
What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 516.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53304002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).