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

C20H21F3N6O — CID 155668685

IUPAC6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)16-10-26-19(29-17(16)27-13-3-1-12(24)2-4-13)28-14-5-6-15-11(9-14)7-8-25-18(15)30/h5-10,12-13H,1-4,24H2,(H,25,30)(H2,26,27,28,29)
InChIKeyRMRTXLQZCLZOKS-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.76
Rot. Bonds4

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

6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one (PubChem CID 155668685) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one
PubChem CID155668685
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one
SMILESNC1CCC(Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)16-10-26-19(29-17(16)27-13-3-1-12(24)2-4-13)28-14-5-6-15-11(9-14)7-8-25-18(15)30/h5-10,12-13H,1-4,24H2,(H,25,30)(H2,26,27,28,29)
InChIKeyRMRTXLQZCLZOKS-UHFFFAOYSA-N
XLogP3.76
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
CID 16118191
Aminopyrimidine amide, 18
CID 16118193
Aminopyrimidine amide, 13b
CID 16118737
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
Aminoquinazoline amide, 35
CID 25138148

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one (CID 155668685) is 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one is NC1CCC(Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is RMRTXLQZCLZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)16-10-26-19(29-17(16)27-13-3-1-12(24)2-4-13)28-14-5-6-15-11(9-14)7-8-25-18(15)30/h5-10,12-13H,1-4,24H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one?
6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 418.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 155668685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).