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

C24H32F3N7O2 — CID 169102765

IUPAC1-[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
SMILESCC(C)(O)CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C24H32F3N7O2/c1-23(2,36)11-20(35)34-10-9-18-14(13-34)3-8-19(31-18)32-22-29-12-17(24(25,26)27)21(33-22)30-16-6-4-15(28)5-7-16/h3,8,12,15-16,36H,4-7,9-11,13,28H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyZOXZXPPULYTPJD-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.36
Rot. Bonds6

About 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

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 (PubChem CID 169102765) has the molecular formula C24H32F3N7O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID169102765
Molecular FormulaC24H32F3N7O2
Molecular Weight507.56 g/mol
Exact Mass507.26
IUPAC Name1-[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
SMILESCC(C)(O)CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1
InChIInChI=1S/C24H32F3N7O2/c1-23(2,36)11-20(35)34-10-9-18-14(13-34)3-8-19(31-18)32-22-29-12-17(24(25,26)27)21(33-22)30-16-6-4-15(28)5-7-16/h3,8,12,15-16,36H,4-7,9-11,13,28H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyZOXZXPPULYTPJD-UHFFFAOYSA-N
XLogP3.36
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
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
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-[2-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 126559099
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
2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 175450212
2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831516
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
CID 156831539
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
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
2-(dimethylamino)-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 66549838
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CC(=O)N1CCc2nc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc2C1.
What is the InChIKey of 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?
The InChIKey is ZOXZXPPULYTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O2/c1-23(2,36)11-20(35)34-10-9-18-14(13-34)3-8-19(31-18)32-22-29-12-17(24(25,26)27)21(33-22)30-16-6-4-15(28)5-7-16/h3,8,12,15-16,36H,4-7,9-11,13,28H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 507.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169102765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).