1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone

C21H25F3N6O2 — CID 169102817

IUPAC1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)17-8-26-20(29-19(17)27-15-5-2-14(25)3-6-15)28-16-4-1-12-9-30(18(32)11-31)10-13(12)7-16/h1,4,7-8,14-15,31H,2-3,5-6,9-11,25H2,(H2,26,27,28,29)
InChIKeyQOIKDVCHQYXCQL-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.76
Rot. Bonds5

About 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone

1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone (PubChem CID 169102817) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone
PubChem CID169102817
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone
SMILESNC1CCC(Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C21H25F3N6O2/c22-21(23,24)17-8-26-20(29-19(17)27-15-5-2-14(25)3-6-15)28-16-4-1-12-9-30(18(32)11-31)10-13(12)7-16/h1,4,7-8,14-15,31H,2-3,5-6,9-11,25H2,(H2,26,27,28,29)
InChIKeyQOIKDVCHQYXCQL-UHFFFAOYSA-N
XLogP2.76
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone (CID 169102817) is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone is NC1CCC(Nc2nc(Nc3ccc4c(c3)CN(C(=O)CO)C4)ncc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone?
The InChIKey is QOIKDVCHQYXCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2/c22-21(23,24)17-8-26-20(29-19(17)27-15-5-2-14(25)3-6-15)28-16-4-1-12-9-30(18(32)11-31)10-13(12)7-16/h1,4,7-8,14-15,31H,2-3,5-6,9-11,25H2,(H2,26,27,28,29).
What are the key properties of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone?
1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone has a molecular weight of 450.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169102817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).