1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H27F3N6O — CID 169102797

IUPAC1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)cc2C1
InChIInChI=1S/C22H27F3N6O/c1-13(32)31-9-8-14-2-5-18(10-15(14)12-31)29-21-27-11-19(22(23,24)25)20(30-21)28-17-6-3-16(26)4-7-17/h2,5,10-11,16-17H,3-4,6-9,12,26H2,1H3,(H2,27,28,29,30)
InChIKeyJEZXMQDUAGEGLR-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.83
Rot. Bonds4

About 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 169102797) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID169102797
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)cc2C1
InChIInChI=1S/C22H27F3N6O/c1-13(32)31-9-8-14-2-5-18(10-15(14)12-31)29-21-27-11-19(22(23,24)25)20(30-21)28-17-6-3-16(26)4-7-17/h2,5,10-11,16-17H,3-4,6-9,12,26H2,1H3,(H2,27,28,29,30)
InChIKeyJEZXMQDUAGEGLR-UHFFFAOYSA-N
XLogP3.83
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

Pf-03814735
CID 51346455
Ly-3009120
CID 71721540
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 8
CID 5330336
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
Aminopyrimidine amide, 13d
CID 16118739
3-[3-(2-Aminoquinazolin-6-yl)-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138149
N-(3-((5-Cyclopropyl-2-((2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino)pyrimidin-4-yl)amino)propyl)cyclobutanecarboxamide
CID 59225335

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 169102797) is 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)cc2C1.
What is the InChIKey of 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JEZXMQDUAGEGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-13(32)31-9-8-14-2-5-18(10-15(14)12-31)29-21-27-11-19(22(23,24)25)20(30-21)28-17-6-3-16(26)4-7-17/h2,5,10-11,16-17H,3-4,6-9,12,26H2,1H3,(H2,27,28,29,30).
What are the key properties of 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 448.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 169102797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).