N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

C27H30N8O2 — CID 58408025

IUPACN-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C27H30N8O2/c1-5-24(36)30-20-7-6-8-21(16-20)37-27-33-26(31-23-9-12-28-35(23)27)32-25-17(2)15-22(18(3)29-25)19-10-13-34(4)14-11-19/h5-9,12,15-16,19H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyLHVBYNOXMHSVOA-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 58408025) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID58408025
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC NameN-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1
InChIInChI=1S/C27H30N8O2/c1-5-24(36)30-20-7-6-8-21(16-20)37-27-33-26(31-23-9-12-28-35(23)27)32-25-17(2)15-22(18(3)29-25)19-10-13-34(4)14-11-19/h5-9,12,15-16,19H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyLHVBYNOXMHSVOA-UHFFFAOYSA-N
XLogP4.61
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Related Compounds

Pyrazolopyridazine 1
CID 6539361
N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
CID 71452170
2-[4-[4-[[7-(6-Methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57397964
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132209976
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91038379
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(4-methoxyphenyl)methylidene]hydrazine
CID 91399119
3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]aniline
CID 91412413
({4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}methyl)dimethylamine
CID 91454879

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 58408025) is N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3C)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is LHVBYNOXMHSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-5-24(36)30-20-7-6-8-21(16-20)37-27-33-26(31-23-9-12-28-35(23)27)32-25-17(2)15-22(18(3)29-25)19-10-13-34(4)14-11-19/h5-9,12,15-16,19H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3,6-dimethyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 58408025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).