2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H17F2N7 — CID 130418962

IUPAC2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1
InChIInChI=1S/C22H17F2N7/c1-11(28-21-17(10-25)20(26)30-22(27)31-21)16-8-12-5-6-15(24)9-18(12)29-19(16)13-3-2-4-14(23)7-13/h2-9,11H,1H3,(H5,26,27,28,30,31)/t11-/m0/s1
InChIKeyOAOUTMLTVSCQOV-NSHDSACASA-N
MW417.42 g/mol
LogP4.18
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 130418962) has the molecular formula C22H17F2N7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID130418962
Molecular FormulaC22H17F2N7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1
InChIInChI=1S/C22H17F2N7/c1-11(28-21-17(10-25)20(26)30-22(27)31-21)16-8-12-5-6-15(24)9-18(12)29-19(16)13-3-2-4-14(23)7-13/h2-9,11H,1H3,(H5,26,27,28,30,31)/t11-/m0/s1
InChIKeyOAOUTMLTVSCQOV-NSHDSACASA-N
XLogP4.18
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 142747447
2,4-diamino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162656074
4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one
CID 134427641
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162643029
2,4-diamino-6-[[(1S)-1-(2,3-dichloro-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069123
2,4-diamino-6-[[(1S)-1-[3-chloro-5-(3-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069263
2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 146625888
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
4-amino-6-chloropyrimidine-5-carbonitrile;4-amino-6-[1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethylamino]pyrimidine-5-carbonitrile;1-[2-(3,5-difluorophenyl)-1,5-naphthyridin-3-yl]ethanamine
CID 162189577
2,4-diamino-6-[[(1S)-1-(3-chloro-2-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 170069109
4,6-diaminopyrimidine-5-carbonitrile;[3-ethyl-2-(3-fluorophenyl)quinolin-7-yl]phosphane
CID 145366255
2-amino-4-(3-fluorophenyl)-6-methylpyridine-3-carbonitrile
CID 4632780

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 130418962) is 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cc2nc1-c1cccc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OAOUTMLTVSCQOV-NSHDSACASA-N. The full InChI is InChI=1S/C22H17F2N7/c1-11(28-21-17(10-25)20(26)30-22(27)31-21)16-8-12-5-6-15(24)9-18(12)29-19(16)13-3-2-4-14(23)7-13/h2-9,11H,1H3,(H5,26,27,28,30,31)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 417.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).