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

C22H25F3N6O2 — CID 155668695

IUPAC6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(=O)n(CCO)ccc4c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N6O2/c23-22(24,25)18-12-27-21(30-19(18)28-15-3-1-14(26)2-4-15)29-16-5-6-17-13(11-16)7-8-31(9-10-32)20(17)33/h5-8,11-12,14-15,32H,1-4,9-10,26H2,(H2,27,28,29,30)
InChIKeyUDNSYBLAQJWMCI-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.23
Rot. Bonds6

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

6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one (PubChem CID 155668695) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one
PubChem CID155668695
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(=O)n(CCO)ccc4c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C22H25F3N6O2/c23-22(24,25)18-12-27-21(30-19(18)28-15-3-1-14(26)2-4-15)29-16-5-6-17-13(11-16)7-8-31(9-10-32)20(17)33/h5-8,11-12,14-15,32H,1-4,9-10,26H2,(H2,27,28,29,30)
InChIKeyUDNSYBLAQJWMCI-UHFFFAOYSA-N
XLogP3.23
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(2-hydroxyethyl)isoquinolin-1-one?
The IUPAC name of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one (CID 155668695) is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one.
What is the SMILES notation for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one?
The canonical SMILES for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one is NC1CCC(Nc2nc(Nc3ccc4c(=O)n(CCO)ccc4c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one?
The InChIKey is UDNSYBLAQJWMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c23-22(24,25)18-12-27-21(30-19(18)28-15-3-1-14(26)2-4-15)29-16-5-6-17-13(11-16)7-8-31(9-10-32)20(17)33/h5-8,11-12,14-15,32H,1-4,9-10,26H2,(H2,27,28,29,30).
What are the key properties of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one?
6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one has a molecular weight of 462.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxyethyl)isoquinolin-1-one is sourced from PubChem (CID 155668695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).