(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one

C72H83F14N17O8 — CID 159406541

IUPAC(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
SMILESCC(C)(Nc1nc(-c2ccc3ncccc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3c(c2)OCO3)n1)C(=O)CCC(F)(F)F.COc1ccc(-c2ncc(F)c(NC(C)(C)C(=O)NCC(F)(F)F)n2)cn1.COc1ccc(-c2nccc(N[C@@H](C(=O)CCC(F)(F)F)C(C)C)n2)cn1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H17F4N5O.C19H20F3N3O3.C18H21F3N4O2.C16H17F4N5O2.4H2/c1-18(2,17(29)26-10-19(21,22)23)28-16-13(20)9-25-15(27-16)12-5-6-14-11(8-12)4-3-7-24-14;1-11(2)17(13(26)5-7-19(20,21)22)24-16-6-8-23-18(25-16)12-3-4-14-15(9-12)28-10-27-14;1-11(2)16(13(26)6-8-18(19,20)21)24-14-7-9-22-17(25-14)12-4-5-15(27-3)23-10-12;1-15(2,14(26)23-8-16(18,19)20)25-13-10(17)7-22-12(24-13)9-4-5-11(27-3)21-6-9;;;;/h3-9H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,23,24,25);4-5,7,9-11,16H,6,8H2,1-3H3,(H,22,24,25);4-7H,8H2,1-3H3,(H,23,26)(H,22,24,25);4*1H/t;17-;16-;;;;;/m.11...../s1
InChIKeyLOAIVCDCVAFRPA-MYRSEOCFSA-N
MW1580.54 g/mol
LogP15.35
Rot. Bonds26

About (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one

(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one (PubChem CID 159406541) has the molecular formula C72H83F14N17O8 and a molecular weight of 1580.54 g/mol. Its IUPAC name is (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one.

Molecular Properties

Compound Name(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
PubChem CID159406541
Molecular FormulaC72H83F14N17O8
Molecular Weight1580.54 g/mol
Exact Mass1579.64
IUPAC Name(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one
SMILESCC(C)(Nc1nc(-c2ccc3ncccc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3c(c2)OCO3)n1)C(=O)CCC(F)(F)F.COc1ccc(-c2ncc(F)c(NC(C)(C)C(=O)NCC(F)(F)F)n2)cn1.COc1ccc(-c2nccc(N[C@@H](C(=O)CCC(F)(F)F)C(C)C)n2)cn1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C19H17F4N5O.C19H20F3N3O3.C18H21F3N4O2.C16H17F4N5O2.4H2/c1-18(2,17(29)26-10-19(21,22)23)28-16-13(20)9-25-15(27-16)12-5-6-14-11(8-12)4-3-7-24-14;1-11(2)17(13(26)5-7-19(20,21)22)24-16-6-8-23-18(25-16)12-3-4-14-15(9-12)28-10-27-14;1-11(2)16(13(26)6-8-18(19,20)21)24-14-7-9-22-17(25-14)12-4-5-15(27-3)23-10-12;1-15(2,14(26)23-8-16(18,19)20)25-13-10(17)7-22-12(24-13)9-4-5-11(27-3)21-6-9;;;;/h3-9H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,23,24,25);4-5,7,9-11,16H,6,8H2,1-3H3,(H,22,24,25);4-7H,8H2,1-3H3,(H,23,26)(H,22,24,25);4*1H/t;17-;16-;;;;;/m.11...../s1
InChIKeyLOAIVCDCVAFRPA-MYRSEOCFSA-N
XLogP15.35
TPSA319.17 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001580.54
LogP ≤ 515.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one with MolForge

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Related Compounds

N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-{2,3-diethylpyrido[2,3-B]pyrazin-7-YL}piperidine-4-carboxamide
CID 53166110
6-(1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 53303619
N-(1,3-benzodioxol-5-ylmethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87505011
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87505155
2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 134230183
[[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]-[N,N-bis[(2,2,2-trifluoroacetyl)oxy]carbamimidoyl]amino] 2,2,2-trifluoroacetate
CID 140031184
2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-[3-[1-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]hexyl]-4-fluorophenyl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 142198881
2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide
CID 157377901
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157391610
2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;4,4,4-trifluoro-1-[4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]oxan-4-yl]butan-1-one
CID 158084341
9-(1,3-Benzodioxol-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(2-methoxy-6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;9-(4-methoxy-2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 158929037
(2R)-1-[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[5-fluoro-2-(2-hydroxy-1,2-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[5-fluoro-2-(2-hydroxy-1,2-dihydropyridin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-methyl-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;5-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1H-pyridin-2-one
CID 159065586

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?
The IUPAC name of (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one (CID 159406541) is (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one.
What is the SMILES notation for (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?
The canonical SMILES for (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one is CC(C)(Nc1nc(-c2ccc3ncccc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3c(c2)OCO3)n1)C(=O)CCC(F)(F)F.COc1ccc(-c2ncc(F)c(NC(C)(C)C(=O)NCC(F)(F)F)n2)cn1.COc1ccc(-c2nccc(N[C@@H](C(=O)CCC(F)(F)F)C(C)C)n2)cn1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?
The InChIKey is LOAIVCDCVAFRPA-MYRSEOCFSA-N. The full InChI is InChI=1S/C19H17F4N5O.C19H20F3N3O3.C18H21F3N4O2.C16H17F4N5O2.4H2/c1-18(2,17(29)26-10-19(21,22)23)28-16-13(20)9-25-15(27-16)12-5-6-14-11(8-12)4-3-7-24-14;1-11(2)17(13(26)5-7-19(20,21)22)24-16-6-8-23-18(25-16)12-3-4-14-15(9-12)28-10-27-14;1-11(2)16(13(26)6-8-18(19,20)21)24-14-7-9-22-17(25-14)12-4-5-15(27-3)23-10-12;1-15(2,14(26)23-8-16(18,19)20)25-13-10(17)7-22-12(24-13)9-4-5-11(27-3)21-6-9;;;;/h3-9H,10H2,1-2H3,(H,26,29)(H,25,27,28);3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,23,24,25);4-5,7,9-11,16H,6,8H2,1-3H3,(H,22,24,25);4-7H,8H2,1-3H3,(H,23,26)(H,22,24,25);4*1H/t;17-;16-;;;;;/m.11...../s1.
What are the key properties of (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one?
(5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one has a molecular weight of 1580.54 g/mol, XLogP of 15.35, 26 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(5R)-1,1,1-trifluoro-5-[[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-6-methylheptan-4-one is sourced from PubChem (CID 159406541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).