(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one

C23H29F3N6O2 — CID 169102758

IUPAC(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C23H29F3N6O2/c1-13(33)21(34)32-9-8-14-10-18(5-2-15(14)12-32)30-22-28-11-19(23(24,25)26)20(31-22)29-17-6-3-16(27)4-7-17/h2,5,10-11,13,16-17,33H,3-4,6-9,12,27H2,1H3,(H2,28,29,30,31)/t13-,16?,17?/m1/s1
InChIKeySQOLAIUZCKYPCQ-NVPAJSRCSA-N
MW478.52 g/mol
LogP3.19
Rot. Bonds5

About (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one

(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one (PubChem CID 169102758) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
PubChem CID169102758
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC Name(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C23H29F3N6O2/c1-13(33)21(34)32-9-8-14-10-18(5-2-15(14)12-32)30-22-28-11-19(23(24,25)26)20(31-22)29-17-6-3-16(27)4-7-17/h2,5,10-11,13,16-17,33H,3-4,6-9,12,27H2,1H3,(H2,28,29,30,31)/t13-,16?,17?/m1/s1
InChIKeySQOLAIUZCKYPCQ-NVPAJSRCSA-N
XLogP3.19
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

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
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
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
2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831516
1-[2-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxy-3-methylbutan-1-one
CID 169102765
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
4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831473
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
3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 169102809
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one?
The IUPAC name of (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) is (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1.
What is the InChIKey of (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one?
The InChIKey is SQOLAIUZCKYPCQ-NVPAJSRCSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-13(33)21(34)32-9-8-14-10-18(5-2-15(14)12-32)30-22-28-11-19(23(24,25)26)20(31-22)29-17-6-3-16(27)4-7-17/h2,5,10-11,13,16-17,33H,3-4,6-9,12,27H2,1H3,(H2,28,29,30,31)/t13-,16?,17?/m1/s1.
What are the key properties of (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one?
(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one has a molecular weight of 478.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 169102758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).