8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C74H80F3N19O5S3 — CID 158130557

IUPAC8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
SMILESCCc1ccc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(C)O)nc4)ncn3)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12.S.S.S
InChIInChI=1S/C25H26N6O2.C25H26N6O.C24H22F3N7O2.3H2S/c1-15(18-5-4-6-19-20(25(33)26-3)9-10-27-24(18)19)12-29-23-11-22(30-14-31-23)17-7-8-21(16(2)32)28-13-17;1-4-18-9-8-17(14-28-18)22-12-23(31-15-30-22)29-13-16(2)19-6-5-7-20-21(25(32)26-3)10-11-27-24(19)20;1-14(16-4-3-5-17-18(22(35)28-2)6-7-29-21(16)17)9-30-20-8-19(33-13-34-20)15-10-31-23(32-11-15)36-12-24(25,26)27;;;/h4-11,13-16,32H,12H2,1-3H3,(H,26,33)(H,29,30,31);5-12,14-16H,4,13H2,1-3H3,(H,26,32)(H,29,30,31);3-8,10-11,13-14H,9,12H2,1-2H3,(H,28,35)(H,30,33,34);3*1H2/t15-,16?;16-;14-;;;/m111.../s1
InChIKeyFSSKZOIIYXZLLC-DLOPNFCISA-N
MW1468.78 g/mol
LogP12.28
Rot. Bonds22

About 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 158130557) has the molecular formula C74H80F3N19O5S3 and a molecular weight of 1468.78 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
PubChem CID158130557
Molecular FormulaC74H80F3N19O5S3
Molecular Weight1468.78 g/mol
Exact Mass1467.57
IUPAC Name8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
SMILESCCc1ccc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(C)O)nc4)ncn3)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12.S.S.S
InChIInChI=1S/C25H26N6O2.C25H26N6O.C24H22F3N7O2.3H2S/c1-15(18-5-4-6-19-20(25(33)26-3)9-10-27-24(18)19)12-29-23-11-22(30-14-31-23)17-7-8-21(16(2)32)28-13-17;1-4-18-9-8-17(14-28-18)22-12-23(31-15-30-22)29-13-16(2)19-6-5-7-20-21(25(32)26-3)10-11-27-24(19)20;1-14(16-4-3-5-17-18(22(35)28-2)6-7-29-21(16)17)9-30-20-8-19(33-13-34-20)15-10-31-23(32-11-15)36-12-24(25,26)27;;;/h4-11,13-16,32H,12H2,1-3H3,(H,26,33)(H,29,30,31);5-12,14-16H,4,13H2,1-3H3,(H,26,32)(H,29,30,31);3-8,10-11,13-14H,9,12H2,1-2H3,(H,28,35)(H,30,33,34);3*1H2/t15-,16?;16-;14-;;;/m111.../s1
InChIKeyFSSKZOIIYXZLLC-DLOPNFCISA-N
XLogP12.28
TPSA320.42 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.78
LogP ≤ 512.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane with MolForge

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Related Compounds

[4-Hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 121493705
9-[6-(hydroxymethyl)-3-pyridinyl]-5-(2,4,6-trifluoroanilino)-2H-benzo[h][2,6]naphthyridin-1-one
CID 25226942
N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 72188197
8-[(2S)-1-[[6-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 72188305
5-fluoro-8-[(2S)-1-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 72188511
3-fluoro-8-[(2S)-1-[[6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 89865841
5-fluoro-N-methyl-8-[1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 89969413
3-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 89969460
3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid
CID 118982690
5-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982881
3-fluoro-8-[(2S)-1-[[6-[6-(1-hydroxy-2-methylpropyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982882
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440527

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The IUPAC name of 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 158130557) is 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.
What is the SMILES notation for 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The canonical SMILES for 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CCc1ccc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)NC)ccnc34)ncn2)cn1.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C(C)O)nc4)ncn3)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12.S.S.S.
What is the InChIKey of 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The InChIKey is FSSKZOIIYXZLLC-DLOPNFCISA-N. The full InChI is InChI=1S/C25H26N6O2.C25H26N6O.C24H22F3N7O2.3H2S/c1-15(18-5-4-6-19-20(25(33)26-3)9-10-27-24(18)19)12-29-23-11-22(30-14-31-23)17-7-8-21(16(2)32)28-13-17;1-4-18-9-8-17(14-28-18)22-12-23(31-15-30-22)29-13-16(2)19-6-5-7-20-21(25(32)26-3)10-11-27-24(19)20;1-14(16-4-3-5-17-18(22(35)28-2)6-7-29-21(16)17)9-30-20-8-19(33-13-34-20)15-10-31-23(32-11-15)36-12-24(25,26)27;;;/h4-11,13-16,32H,12H2,1-3H3,(H,26,33)(H,29,30,31);5-12,14-16H,4,13H2,1-3H3,(H,26,32)(H,29,30,31);3-8,10-11,13-14H,9,12H2,1-2H3,(H,28,35)(H,30,33,34);3*1H2/t15-,16?;16-;14-;;;/m111.../s1.
What are the key properties of 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 1468.78 g/mol, XLogP of 12.28, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158130557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).