2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H23F3N6 — CID 156831516

IUPAC2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1
InChIInChI=1S/C19H23F3N6/c20-19(21,22)16-10-24-18(27-17(16)25-14-3-4-14)26-15-2-1-12-5-7-28(8-6-23)11-13(12)9-15/h1-2,9-10,14H,3-8,11,23H2,(H2,24,25,26,27)
InChIKeyZTYMWADDQSTHCO-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.13
Rot. Bonds6

About 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 156831516) has the molecular formula C19H23F3N6 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID156831516
Molecular FormulaC19H23F3N6
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1
InChIInChI=1S/C19H23F3N6/c20-19(21,22)16-10-24-18(27-17(16)25-14-3-4-14)26-15-2-1-12-5-7-28(8-6-23)11-13(12)9-15/h1-2,9-10,14H,3-8,11,23H2,(H2,24,25,26,27)
InChIKeyZTYMWADDQSTHCO-UHFFFAOYSA-N
XLogP3.13
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831473
2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831585
3-hydroxy-3-methyl-1-[6-[[4-(piperidin-4-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102747
(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 169102758
3-hydroxy-3-methyl-1-[6-[[4-[[(3R)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102763
tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 156831470
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
2-methyl-N-[4-(3-phenyl-1,2-oxazolidin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 175753997
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 156831516) is 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is NCCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)cc2C1.
What is the InChIKey of 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZTYMWADDQSTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6/c20-19(21,22)16-10-24-18(27-17(16)25-14-3-4-14)26-15-2-1-12-5-7-28(8-6-23)11-13(12)9-15/h1-2,9-10,14H,3-8,11,23H2,(H2,24,25,26,27).
What are the key properties of 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 392.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 156831516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).