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

C25H22F7N7O2 — CID 170337041

IUPAC6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCc1nc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc(N)c1C(F)(F)F
InChIInChI=1S/C25H22F7N7O2/c1-11(35-17-10-34-38-22(40)19(17)25(30,31)32)4-3-6-39-7-5-13-8-15(16(26)9-14(13)23(39)41)21-36-12(2)18(20(33)37-21)24(27,28)29/h5,7-11H,3-4,6H2,1-2H3,(H2,33,36,37)(H2,35,38,40)
InChIKeyRXERTORBMHZRKK-UHFFFAOYSA-N
MW585.48 g/mol
LogP4.89
Rot. Bonds7

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

6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170337041) has the molecular formula C25H22F7N7O2 and a molecular weight of 585.48 g/mol. Its IUPAC name is 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170337041
Molecular FormulaC25H22F7N7O2
Molecular Weight585.48 g/mol
Exact Mass585.17
IUPAC Name6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCc1nc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc(N)c1C(F)(F)F
InChIInChI=1S/C25H22F7N7O2/c1-11(35-17-10-34-38-22(40)19(17)25(30,31)32)4-3-6-39-7-5-13-8-15(16(26)9-14(13)23(39)41)21-36-12(2)18(20(33)37-21)24(27,28)29/h5,7-11H,3-4,6H2,1-2H3,(H2,33,36,37)(H2,35,38,40)
InChIKeyRXERTORBMHZRKK-UHFFFAOYSA-N
XLogP4.89
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.48
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170337041) is 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is Cc1nc(-c2cc3ccn(CCCC(C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc(N)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is RXERTORBMHZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N7O2/c1-11(35-17-10-34-38-22(40)19(17)25(30,31)32)4-3-6-39-7-5-13-8-15(16(26)9-14(13)23(39)41)21-36-12(2)18(20(33)37-21)24(27,28)29/h5,7-11H,3-4,6H2,1-2H3,(H2,33,36,37)(H2,35,38,40).
What are the key properties of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 585.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170337041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).