2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide

C20H20FN7O2 — CID 56592779

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
SMILESCC(O)CNC(=O)c1cc2cc(F)ccc2nc1[C@H](C)Nc1ncnc(N)c1C#N
InChIInChI=1S/C20H20FN7O2/c1-10(29)8-24-20(30)14-6-12-5-13(21)3-4-16(12)28-17(14)11(2)27-19-15(7-22)18(23)25-9-26-19/h3-6,9-11,29H,8H2,1-2H3,(H,24,30)(H3,23,25,26,27)/t10?,11-/m0/s1
InChIKeyAFLHMEQRTXBIHC-DTIOYNMSSA-N
MW409.43 g/mol
LogP1.90
Rot. Bonds6

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide (PubChem CID 56592779) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
PubChem CID56592779
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
SMILESCC(O)CNC(=O)c1cc2cc(F)ccc2nc1[C@H](C)Nc1ncnc(N)c1C#N
InChIInChI=1S/C20H20FN7O2/c1-10(29)8-24-20(30)14-6-12-5-13(21)3-4-16(12)28-17(14)11(2)27-19-15(7-22)18(23)25-9-26-19/h3-6,9-11,29H,8H2,1-2H3,(H,24,30)(H3,23,25,26,27)/t10?,11-/m0/s1
InChIKeyAFLHMEQRTXBIHC-DTIOYNMSSA-N
XLogP1.90
TPSA149.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide with MolForge

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Related Compounds

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 67124310
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
CID 67124405
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
CID 67124206
4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
4-amino-6-[1-[6-fluoro-3-methoxy-4-(piperazine-1-carbonyl)quinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 56592432
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
6-fluoro-N-(2-hydroxypropyl)-2-methylquinoline-4-carboxamide
CID 110489253
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
4-amino-6-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67511449

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide (CID 56592779) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide is CC(O)CNC(=O)c1cc2cc(F)ccc2nc1[C@H](C)Nc1ncnc(N)c1C#N.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide?
The InChIKey is AFLHMEQRTXBIHC-DTIOYNMSSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-10(29)8-24-20(30)14-6-12-5-13(21)3-4-16(12)28-17(14)11(2)27-19-15(7-22)18(23)25-9-26-19/h3-6,9-11,29H,8H2,1-2H3,(H,24,30)(H3,23,25,26,27)/t10?,11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide is sourced from PubChem (CID 56592779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).