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

C32H34FN9O2 — CID 121362142

IUPAC2-[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
SMILESCN1CCCCC1Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIInChI=1S/C32H34FN9O2/c1-40-11-3-2-5-23(40)17-41-16-22(15-35-41)36-32-38-29(37-31(34)39-32)24-6-4-7-27(25(24)18-43)42-12-10-20-13-21(19-8-9-19)14-26(33)28(20)30(42)44/h4,6-7,10,12-16,19,23,43H,2-3,5,8-9,11,17-18H2,1H3,(H3,34,36,37,38,39)
InChIKeyQEXMJKIFJMKVBV-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.36
Rot. Bonds8

About 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

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 (PubChem CID 121362142) has the molecular formula C32H34FN9O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121362142
Molecular FormulaC32H34FN9O2
Molecular Weight595.68 g/mol
Exact Mass595.28
IUPAC Name2-[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
SMILESCN1CCCCC1Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIInChI=1S/C32H34FN9O2/c1-40-11-3-2-5-23(40)17-41-16-22(15-35-41)36-32-38-29(37-31(34)39-32)24-6-4-7-27(25(24)18-43)42-12-10-20-13-21(19-8-9-19)14-26(33)28(20)30(42)44/h4,6-7,10,12-16,19,23,43H,2-3,5,8-9,11,17-18H2,1H3,(H3,34,36,37,38,39)
InChIKeyQEXMJKIFJMKVBV-UHFFFAOYSA-N
XLogP4.36
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCCC1Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.
What is the InChIKey of 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?
The InChIKey is QEXMJKIFJMKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O2/c1-40-11-3-2-5-23(40)17-41-16-22(15-35-41)36-32-38-29(37-31(34)39-32)24-6-4-7-27(25(24)18-43)42-12-10-20-13-21(19-8-9-19)14-26(33)28(20)30(42)44/h4,6-7,10,12-16,19,23,43H,2-3,5,8-9,11,17-18H2,1H3,(H3,34,36,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 595.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121362142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).