5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C24H24F4N8OS — CID 161283519

IUPAC5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NCC(F)(F)F)nc4)ncn3)ccc(F)c12.S
InChIInChI=1S/C24H22F4N8O.H2S/c1-13(15-3-4-17(25)20-16(22(37)29-2)5-6-30-21(15)20)8-31-19-7-18(35-12-36-19)14-9-32-23(33-10-14)34-11-24(26,27)28;/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,29,37)(H,31,35,36)(H,32,33,34);1H2/t13-;/m1./s1
InChIKeyVFKHQFWNGRWEIS-BTQNPOSSSA-N
MW548.57 g/mol
LogP4.28
Rot. Bonds8

About 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 161283519) has the molecular formula C24H24F4N8OS and a molecular weight of 548.57 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
PubChem CID161283519
Molecular FormulaC24H24F4N8OS
Molecular Weight548.57 g/mol
Exact Mass548.17
IUPAC Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NCC(F)(F)F)nc4)ncn3)ccc(F)c12.S
InChIInChI=1S/C24H22F4N8O.H2S/c1-13(15-3-4-17(25)20-16(22(37)29-2)5-6-30-21(15)20)8-31-19-7-18(35-12-36-19)14-9-32-23(33-10-14)34-11-24(26,27)28;/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,29,37)(H,31,35,36)(H,32,33,34);1H2/t13-;/m1./s1
InChIKeyVFKHQFWNGRWEIS-BTQNPOSSSA-N
XLogP4.28
TPSA117.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 161283519) is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.
What is the SMILES notation for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The canonical SMILES for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NCC(F)(F)F)nc4)ncn3)ccc(F)c12.S.
What is the InChIKey of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
The InChIKey is VFKHQFWNGRWEIS-BTQNPOSSSA-N. The full InChI is InChI=1S/C24H22F4N8O.H2S/c1-13(15-3-4-17(25)20-16(22(37)29-2)5-6-30-21(15)20)8-31-19-7-18(35-12-36-19)14-9-32-23(33-10-14)34-11-24(26,27)28;/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,29,37)(H,31,35,36)(H,32,33,34);1H2/t13-;/m1./s1.
What are the key properties of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 548.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 161283519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).