[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate

C31H32FN9O3 — CID 121393537

IUPAC[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIInChI=1S/C31H32FN9O3/c1-16(2)26(33)29(43)44-15-22-21(27-37-30(34)39-31(38-27)36-20-13-35-40(3)14-20)5-4-6-24(22)41-10-9-18-11-19(17-7-8-17)12-23(32)25(18)28(41)42/h4-6,9-14,16-17,26H,7-8,15,33H2,1-3H3,(H3,34,36,37,38,39)
InChIKeyCZRUJHLEKXVJEG-UHFFFAOYSA-N
MW597.66 g/mol
LogP3.94
Rot. Bonds9

About [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate (PubChem CID 121393537) has the molecular formula C31H32FN9O3 and a molecular weight of 597.66 g/mol. Its IUPAC name is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate
PubChem CID121393537
Molecular FormulaC31H32FN9O3
Molecular Weight597.66 g/mol
Exact Mass597.26
IUPAC Name[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
InChIInChI=1S/C31H32FN9O3/c1-16(2)26(33)29(43)44-15-22-21(27-37-30(34)39-31(38-27)36-20-13-35-40(3)14-20)5-4-6-24(22)41-10-9-18-11-19(17-7-8-17)12-23(32)25(18)28(41)42/h4-6,9-14,16-17,26H,7-8,15,33H2,1-3H3,(H3,34,36,37,38,39)
InChIKeyCZRUJHLEKXVJEG-UHFFFAOYSA-N
XLogP3.94
TPSA168.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate with MolForge

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Related Compounds

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-aminoacetate
CID 121362047
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate
CID 121362092
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-cyanopropanoate;dihydrochloride
CID 121393547
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(dimethylamino)acetate
CID 121362079
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl hexanoate
CID 121362093
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-(2-methoxyethoxy)acetate
CID 121362208
bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate
CID 135369466
3-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methoxy]benzenesulfonic acid
CID 129158485
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
CID 121362033
2-[3-[4-amino-6-[[1-[(1-methylpiperidin-2-yl)methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121362142
2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
CID 121468986
2-O-[[2-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] 1-O-ethyl oxalate
CID 157196732

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate (CID 121393537) is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCc1c(-c2nc(N)nc(Nc3cnn(C)c3)n2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O.
What is the InChIKey of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate?
The InChIKey is CZRUJHLEKXVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O3/c1-16(2)26(33)29(43)44-15-22-21(27-37-30(34)39-31(38-27)36-20-13-35-40(3)14-20)5-4-6-24(22)41-10-9-18-11-19(17-7-8-17)12-23(32)25(18)28(41)42/h4-6,9-14,16-17,26H,7-8,15,33H2,1-3H3,(H3,34,36,37,38,39).
What are the key properties of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate?
[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate has a molecular weight of 597.66 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 121393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).