2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C38H33F2N13O3 — CID 158751655

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)N1CCCC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C21H20FN7O.C17H13FN6O2/c1-12(27-20-15(10-23)19(24)25-11-26-20)17-14(21(30)29-7-2-3-8-29)9-13-5-4-6-16(22)18(13)28-17;1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h4-6,9,11-12H,2-3,7-8H2,1H3,(H3,24,25,26,27);2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23)/t12-;8-/m00/s1
InChIKeyINOGOIIQRUNZPR-KEUUFYAISA-N
MW757.77 g/mol
LogP5.52
Rot. Bonds8

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 158751655) has the molecular formula C38H33F2N13O3 and a molecular weight of 757.77 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID158751655
Molecular FormulaC38H33F2N13O3
Molecular Weight757.77 g/mol
Exact Mass757.28
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)N1CCCC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C21H20FN7O.C17H13FN6O2/c1-12(27-20-15(10-23)19(24)25-11-26-20)17-14(21(30)29-7-2-3-8-29)9-13-5-4-6-16(22)18(13)28-17;1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h4-6,9,11-12H,2-3,7-8H2,1H3,(H3,24,25,26,27);2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23)/t12-;8-/m00/s1
InChIKeyINOGOIIQRUNZPR-KEUUFYAISA-N
XLogP5.52
TPSA258.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 158751655) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)N1CCCC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is INOGOIIQRUNZPR-KEUUFYAISA-N. The full InChI is InChI=1S/C21H20FN7O.C17H13FN6O2/c1-12(27-20-15(10-23)19(24)25-11-26-20)17-14(21(30)29-7-2-3-8-29)9-13-5-4-6-16(22)18(13)28-17;1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13/h4-6,9,11-12H,2-3,7-8H2,1H3,(H3,24,25,26,27);2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23)/t12-;8-/m00/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 757.77 g/mol, XLogP of 5.52, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;4-amino-6-[[(1S)-1-[8-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158751655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).