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

C25H20F2N6O — CID 129262535

IUPAC2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1c(-c2cccc(F)c2)c(=O)n2cc(F)ccc2c1C1CC1
InChIInChI=1S/C25H20F2N6O/c1-13(31-23-16(10-28)11-30-25(29)32-23)20-21(14-5-6-14)19-8-7-18(27)12-33(19)24(34)22(20)15-3-2-4-17(26)9-15/h2-4,7-9,11-14H,5-6H2,1H3,(H3,29,30,31,32)/t13-/m0/s1
InChIKeyJIRJGGLFYIOLEQ-ZDUSSCGKSA-N
MW458.47 g/mol
LogP4.54
Rot. Bonds5

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

2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262535) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262535
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1c(-c2cccc(F)c2)c(=O)n2cc(F)ccc2c1C1CC1
InChIInChI=1S/C25H20F2N6O/c1-13(31-23-16(10-28)11-30-25(29)32-23)20-21(14-5-6-14)19-8-7-18(27)12-33(19)24(34)22(20)15-3-2-4-17(26)9-15/h2-4,7-9,11-14H,5-6H2,1H3,(H3,29,30,31,32)/t13-/m0/s1
InChIKeyJIRJGGLFYIOLEQ-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262535) is 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1c(-c2cccc(F)c2)c(=O)n2cc(F)ccc2c1C1CC1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JIRJGGLFYIOLEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-13(31-23-16(10-28)11-30-25(29)32-23)20-21(14-5-6-14)19-8-7-18(27)12-33(19)24(34)22(20)15-3-2-4-17(26)9-15/h2-4,7-9,11-14H,5-6H2,1H3,(H3,29,30,31,32)/t13-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-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 2-amino-4-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).