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

C25H20F2N6O — CID 162649761

IUPAC4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N6O/c1-13(32-24-18(10-28)23(29)30-12-31-24)20-21(14-4-6-16(26)7-5-14)19-9-8-17(27)11-33(19)25(34)22(20)15-2-3-15/h4-9,11-13,15H,2-3H2,1H3,(H3,29,30,31,32)/t13-/m0/s1
InChIKeyNOUKLDOKAFEANB-ZDUSSCGKSA-N
MW458.47 g/mol
LogP4.54
Rot. Bonds5

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

4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 162649761) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID162649761
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H20F2N6O/c1-13(32-24-18(10-28)23(29)30-12-31-24)20-21(14-4-6-16(26)7-5-14)19-9-8-17(27)11-33(19)25(34)22(20)15-2-3-15/h4-9,11-13,15H,2-3H2,1H3,(H3,29,30,31,32)/t13-/m0/s1
InChIKeyNOUKLDOKAFEANB-ZDUSSCGKSA-N
XLogP4.54
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262485
4-amino-6-[[(1S)-1-(1-cyclopropyl-7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262442
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262515
4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid
CID 129248635
4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide
CID 129248480
2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262535
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[2-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248853
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-methoxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262525
2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 129262526

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 162649761) is 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NOUKLDOKAFEANB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-13(32-24-18(10-28)23(29)30-12-31-24)20-21(14-4-6-16(26)7-5-14)19-9-8-17(27)11-33(19)25(34)22(20)15-2-3-15/h4-9,11-13,15H,2-3H2,1H3,(H3,29,30,31,32)/t13-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 458.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).