2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C22H17FN6O — CID 118627746

IUPAC2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-13(27-20-15(10-24)11-26-22(25)28-20)18-9-17-8-7-16(23)12-29(17)21(30)19(18)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1
InChIKeyBEKNBNVBYJPBSS-ZDUSSCGKSA-N
MW400.42 g/mol
LogP3.52
Rot. Bonds4

About 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118627746) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118627746
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H17FN6O/c1-13(27-20-15(10-24)11-26-22(25)28-20)18-9-17-8-7-16(23)12-29(17)21(30)19(18)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1
InChIKeyBEKNBNVBYJPBSS-ZDUSSCGKSA-N
XLogP3.52
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

Triflumezopyrim
CID 57414497
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
LS88MQ4Usv
CID 118973614
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
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118630925

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118627746) is 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BEKNBNVBYJPBSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-13(27-20-15(10-24)11-26-22(25)28-20)18-9-17-8-7-16(23)12-29(17)21(30)19(18)14-5-3-2-4-6-14/h2-9,11-13H,1H3,(H3,25,26,27,28)/t13-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118627746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).