6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one

C21H23F3N6O — CID 155668690

IUPAC6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2c1=O
InChIInChI=1S/C21H23F3N6O/c1-30-9-8-12-10-15(6-7-16(12)19(30)31)28-20-26-11-17(21(22,23)24)18(29-20)27-14-4-2-13(25)3-5-14/h6-11,13-14H,2-5,25H2,1H3,(H2,26,27,28,29)
InChIKeyLSEAQLOYCHTEOK-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.77
Rot. Bonds4

About 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one

6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one (PubChem CID 155668690) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
PubChem CID155668690
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2c1=O
InChIInChI=1S/C21H23F3N6O/c1-30-9-8-12-10-15(6-7-16(12)19(30)31)28-20-26-11-17(21(22,23)24)18(29-20)27-14-4-2-13(25)3-5-14/h6-11,13-14H,2-5,25H2,1H3,(H2,26,27,28,29)
InChIKeyLSEAQLOYCHTEOK-UHFFFAOYSA-N
XLogP3.77
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one (CID 155668690) is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one is Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2c1=O.
What is the InChIKey of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
The InChIKey is LSEAQLOYCHTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-30-9-8-12-10-15(6-7-16(12)19(30)31)28-20-26-11-17(21(22,23)24)18(29-20)27-14-4-2-13(25)3-5-14/h6-11,13-14H,2-5,25H2,1H3,(H2,26,27,28,29).
What are the key properties of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one?
6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one has a molecular weight of 432.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylisoquinolin-1-one is sourced from PubChem (CID 155668690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).