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

C24H24N8O2S — CID 53302389

IUPACN-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C24H24N8O2S/c1-4-21(33)26-16-6-5-7-17(13-16)35-24-30-23(28-20-8-10-25-32(20)24)29-22-19(34-3)12-15-14-31(2)11-9-18(15)27-22/h4-8,10,12-13H,1,9,11,14H2,2-3H3,(H,26,33)(H,27,28,29)
InChIKeyZWJWJQKNEOYVKX-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.54
Rot. Bonds7

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

N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53302389) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID53302389
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC NameN-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C24H24N8O2S/c1-4-21(33)26-16-6-5-7-17(13-16)35-24-30-23(28-20-8-10-25-32(20)24)29-22-19(34-3)12-15-14-31(2)11-9-18(15)27-22/h4-8,10,12-13H,1,9,11,14H2,2-3H3,(H,26,33)(H,27,28,29)
InChIKeyZWJWJQKNEOYVKX-UHFFFAOYSA-N
XLogP3.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.54
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-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 53302389) is N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2nc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is ZWJWJQKNEOYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-4-21(33)26-16-6-5-7-17(13-16)35-24-30-23(28-20-8-10-25-32(20)24)29-22-19(34-3)12-15-14-31(2)11-9-18(15)27-22/h4-8,10,12-13H,1,9,11,14H2,2-3H3,(H,26,33)(H,27,28,29).
What are the key properties of N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 488.58 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53302389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).