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

C28H31N7O2 — CID 58407975

IUPACN-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C28H31N7O2/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)
InChIKeyYWGHOBBSIYZTIM-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.21
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]oxyphenyl]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]oxyphenyl]prop-2-enamide (PubChem CID 58407975) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 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]oxyphenyl]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]oxyphenyl]prop-2-enamide
PubChem CID58407975
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C28H31N7O2/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)
InChIKeyYWGHOBBSIYZTIM-UHFFFAOYSA-N
XLogP5.21
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.21
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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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]oxyphenyl]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]oxyphenyl]prop-2-enamide (CID 58407975) is N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]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]oxyphenyl]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]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(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]oxyphenyl]prop-2-enamide?
The InChIKey is YWGHOBBSIYZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/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]oxyphenyl]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]oxyphenyl]prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 5.21, 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]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 58407975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).