N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C35H33N9O — CID 169186845

IUPACN-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3ccccc3CNc3nc(N4CCc5ncccc5C4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C35H33N9O/c1-4-31(45)40-26-11-12-28-23(18-26)13-16-37-32(28)27-10-6-5-8-24(27)19-38-34-42-35(41-33-29(22(2)3)20-39-44(33)34)43-17-14-30-25(21-43)9-7-15-36-30/h4-13,15-16,18,20,22H,1,14,17,19,21H2,2-3H3,(H,40,45)(H,38,41,42)
InChIKeyLIOTWBQCMRJQIF-UHFFFAOYSA-N
MW595.71 g/mol
LogP6.16
Rot. Bonds8

About N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169186845) has the molecular formula C35H33N9O and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
PubChem CID169186845
Molecular FormulaC35H33N9O
Molecular Weight595.71 g/mol
Exact Mass595.28
IUPAC NameN-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3ccccc3CNc3nc(N4CCc5ncccc5C4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C35H33N9O/c1-4-31(45)40-26-11-12-28-23(18-26)13-16-37-32(28)27-10-6-5-8-24(27)19-38-34-42-35(41-33-29(22(2)3)20-39-44(33)34)43-17-14-30-25(21-43)9-7-15-36-30/h4-13,15-16,18,20,22H,1,14,17,19,21H2,2-3H3,(H,40,45)(H,38,41,42)
InChIKeyLIOTWBQCMRJQIF-UHFFFAOYSA-N
XLogP6.16
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169186845) is N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3ccccc3CNc3nc(N4CCc5ncccc5C4)nc4c(C(C)C)cnn34)nccc2c1.
What is the InChIKey of N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is LIOTWBQCMRJQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9O/c1-4-31(45)40-26-11-12-28-23(18-26)13-16-37-32(28)27-10-6-5-8-24(27)19-38-34-42-35(41-33-29(22(2)3)20-39-44(33)34)43-17-14-30-25(21-43)9-7-15-36-30/h4-13,15-16,18,20,22H,1,14,17,19,21H2,2-3H3,(H,40,45)(H,38,41,42).
What are the key properties of N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 595.71 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169186845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).