8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C27H24F3N7O2 — CID 11977540

IUPAC8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C27H24F3N7O2/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36/h3-6,11-15,31H,7-10H2,1-2H3
InChIKeyVNHUAQJNZQYZMR-UHFFFAOYSA-N
MW535.53 g/mol
LogP3.77
Rot. Bonds4

About 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 11977540) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID11977540
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C27H24F3N7O2/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36/h3-6,11-15,31H,7-10H2,1-2H3
InChIKeyVNHUAQJNZQYZMR-UHFFFAOYSA-N
XLogP3.77
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 11977540) is 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is COc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is VNHUAQJNZQYZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36/h3-6,11-15,31H,7-10H2,1-2H3.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 535.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 11977540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).