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

C23H20FN7O — CID 118630909

IUPAC2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)cc3ccc(F)cn3c2=O)c1
InChIInChI=1S/C23H20FN7O/c1-12-4-3-5-14(8-12)19-17(9-16-7-6-15(24)11-31(16)22(19)32)13(2)28-21-18(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1
InChIKeyNNGKNLLIJRUUIP-ZDUSSCGKSA-N
MW429.46 g/mol
LogP3.41
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118630909) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118630909
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)cc3ccc(F)cn3c2=O)c1
InChIInChI=1S/C23H20FN7O/c1-12-4-3-5-14(8-12)19-17(9-16-7-6-15(24)11-31(16)22(19)32)13(2)28-21-18(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1
InChIKeyNNGKNLLIJRUUIP-ZDUSSCGKSA-N
XLogP3.41
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 134611885
4-amino-6-[[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 137348751
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118630925
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118630968
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262519
PI3Kdelta-IN-8
CID 129262522
2-amino-4-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 129262531
4-amino-6-[[(1S)-1-[3-methyl-6-[[3-[[methyl(2-methylpropyl)amino]methyl]phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 137632018
4-amino-6-[[(1S)-1-[3-methyl-6-[[3-(methylaminomethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 137635564
4-amino-6-[[(1S)-1-[6-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 137640279
4-amino-6-[[(1S)-1-[6-[3-[[4-[benzyl(methyl)amino]butyl-methylamino]methyl]phenyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 137641753
4-amino-6-[[(1S)-1-[6-[3-[2-(dimethylamino)ethyl]phenyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 137643238

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118630909) is 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1cccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)cc3ccc(F)cn3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NNGKNLLIJRUUIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-12-4-3-5-14(8-12)19-17(9-16-7-6-15(24)11-31(16)22(19)32)13(2)28-21-18(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[7-fluoro-3-(3-methylphenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118630909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).