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

C25H25N7O2 — CID 58408019

IUPACN-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cc4c(cc3C)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C25H25N7O2/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/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29)
InChIKeyFRTNSYIKZQVRLP-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.08
Rot. Bonds6

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]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]oxyphenyl]prop-2-enamide (PubChem CID 58408019) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 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]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID58408019
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-[3-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cc4c(cc3C)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C25H25N7O2/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/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29)
InChIKeyFRTNSYIKZQVRLP-UHFFFAOYSA-N
XLogP4.08
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.08
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-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-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]oxyphenyl]prop-2-enamide (CID 58408019) 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]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]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]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(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]oxyphenyl]prop-2-enamide?
The InChIKey is FRTNSYIKZQVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/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/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,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]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]oxyphenyl]prop-2-enamide has a molecular weight of 455.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 58408019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).