N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

C49H49N15O3S — CID 123448862

About N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 123448862) has the molecular formula C49H49N15O3S and a molecular weight of 928.10 g/mol. Its IUPAC name is N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 123448862
• Molecular Formula: C49H49N15O3S
• Molecular Weight: 928.10 g/mol
• Exact Mass: 927.39
• IUPAC Name: N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3nc4c(cc3C)CN(C)CC4)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3cc4c(cc3C)CN(C)CC4)nc3ccnn23)c1
• InChI: InChI=1S/C25H25N7OS.C24H24N8O2/c1-4-23(33)27-19-6-5-7-20(14-19)34-25-30-24(29-22-8-10-26-32(22)25)28-21-13-17-9-11-31(3)15-18(17)12-16(21)2;1-4-21(33)26-17-6-5-7-18(13-17)34-24-30-23(28-20-8-10-25-32(20)24)29-22-15(2)12-16-14-31(3)11-9-19(16)27-22/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29);4-8,10,12-13H,1,9,11,14H2,2-3H3,(H,26,33)(H,27,28,29)
• InChIKey: VRLABIFGQSSEPF-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 197.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.10
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 123448862) is N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3nc4c(cc3C)CN(C)CC4)nc3ccnn23)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3cc4c(cc3C)CN(C)CC4)nc3ccnn23)c1.

What is the InChIKey of N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is VRLABIFGQSSEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS.C24H24N8O2/c1-4-23(33)27-19-6-5-7-20(14-19)34-25-30-24(29-22-8-10-26-32(22)25)28-21-13-17-9-11-31(3)15-18(17)12-16(21)2;1-4-21(33)26-17-6-5-7-18(13-17)34-24-30-23(28-20-8-10-25-32(20)24)29-22-15(2)12-16-14-31(3)11-9-19(16)27-22/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29);4-8,10,12-13H,1,9,11,14H2,2-3H3,(H,26,33)(H,27,28,29).

What are the key properties of N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 928.10 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide;N-[3-[2-[(3,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 123448862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).