2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid

C19H17FN6O3 — CID 123500471

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
SMILESCCOc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C19H17FN6O3/c1-3-29-16-14(19(27)28)11-6-10(20)4-5-13(11)26-15(16)9(2)25-18-12(7-21)17(22)23-8-24-18/h4-6,8-9H,3H2,1-2H3,(H,27,28)(H3,22,23,24,25)
InChIKeyFBZZOSQGANNWPB-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.89
Rot. Bonds6

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid (PubChem CID 123500471) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
PubChem CID123500471
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
SMILESCCOc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C19H17FN6O3/c1-3-29-16-14(19(27)28)11-6-10(20)4-5-13(11)26-15(16)9(2)25-18-12(7-21)17(22)23-8-24-18/h4-6,8-9H,3H2,1-2H3,(H,27,28)(H3,22,23,24,25)
InChIKeyFBZZOSQGANNWPB-UHFFFAOYSA-N
XLogP2.89
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
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-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 56592779
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 67124310
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-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
CID 160806258
4-amino-6-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 67511449
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
CID 67124405
4-amino-6-[[(1S)-1-[4-(3-cyanophenyl)-6-fluoroquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 68910830

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid (CID 123500471) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid is CCOc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(=O)O.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is FBZZOSQGANNWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-3-29-16-14(19(27)28)11-6-10(20)4-5-13(11)26-15(16)9(2)25-18-12(7-21)17(22)23-8-24-18/h4-6,8-9H,3H2,1-2H3,(H,27,28)(H3,22,23,24,25).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 123500471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).