6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C23H20ClF4N7O2 — CID 170050572

IUPAC6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H20ClF4N7O2/c1-11(32-17-10-31-34-21(36)18(17)23(26,27)28)3-2-5-35-6-4-12-7-14(16(25)8-13(12)22(35)37)20-30-9-15(24)19(29)33-20/h4,6-11H,2-3,5H2,1H3,(H2,29,30,33)(H2,32,34,36)/t11-/m0/s1
InChIKeyVANBFQFRAKHTKC-NSHDSACASA-N
MW537.91 g/mol
LogP4.22
Rot. Bonds7

About 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170050572) has the molecular formula C23H20ClF4N7O2 and a molecular weight of 537.91 g/mol. Its IUPAC name is 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170050572
Molecular FormulaC23H20ClF4N7O2
Molecular Weight537.91 g/mol
Exact Mass537.13
IUPAC Name6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3ncc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H20ClF4N7O2/c1-11(32-17-10-31-34-21(36)18(17)23(26,27)28)3-2-5-35-6-4-12-7-14(16(25)8-13(12)22(35)37)20-30-9-15(24)19(29)33-20/h4,6-11H,2-3,5H2,1H3,(H2,29,30,33)(H2,32,34,36)/t11-/m0/s1
InChIKeyVANBFQFRAKHTKC-NSHDSACASA-N
XLogP4.22
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.91
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-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

Related Compounds

8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955367
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 58008639
(S)-3-(1-(2-amino-5-chloropyrimidin-4-ylamino)ethyl)-8-methyl-2-phenylisoquinolin-1(2H)-one
CID 58008735
(S)-3-(1-(2,5-dichloropyrimidin-4-ylamino)ethyl)-8-methyl-2-phenylisoquinolin-1(2H)-one
CID 58008742
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312744
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312745
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]biphenyl-2-carboxamide
CID 90313739
US10011571, Example 22
CID 118973647
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162731806
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162732110

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170050572) is 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3ncc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is VANBFQFRAKHTKC-NSHDSACASA-N. The full InChI is InChI=1S/C23H20ClF4N7O2/c1-11(32-17-10-31-34-21(36)18(17)23(26,27)28)3-2-5-35-6-4-12-7-14(16(25)8-13(12)22(35)37)20-30-9-15(24)19(29)33-20/h4,6-11H,2-3,5H2,1H3,(H2,29,30,33)(H2,32,34,36)/t11-/m0/s1.
What are the key properties of 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 537.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170050572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).