4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide

C29H22FN7O2 — CID 129248480

IUPAC4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C29H22FN7O2/c1-16(36-28-21(13-31)26(32)34-15-35-28)23-24(18-7-9-19(10-8-18)27(33)38)22-12-11-20(30)14-37(22)29(39)25(23)17-5-3-2-4-6-17/h2-12,14-16H,1H3,(H2,33,38)(H3,32,34,35,36)/t16-/m0/s1
InChIKeyJJXMZGQJZZAGPW-INIZCTEOSA-N
MW519.54 g/mol
LogP4.29
Rot. Bonds6

About 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide

4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide (PubChem CID 129248480) has the molecular formula C29H22FN7O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide
PubChem CID129248480
Molecular FormulaC29H22FN7O2
Molecular Weight519.54 g/mol
Exact Mass519.18
IUPAC Name4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C29H22FN7O2/c1-16(36-28-21(13-31)26(32)34-15-35-28)23-24(18-7-9-19(10-8-18)27(33)38)22-12-11-20(30)14-37(22)29(39)25(23)17-5-3-2-4-6-17/h2-12,14-16H,1H3,(H2,33,38)(H3,32,34,35,36)/t16-/m0/s1
InChIKeyJJXMZGQJZZAGPW-INIZCTEOSA-N
XLogP4.29
TPSA152.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzoic acid
CID 129248635
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262515
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-(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-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262485
4-amino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162649761
4-amino-6-[[(1S)-1-[1-cyclopropyl-7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262480
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
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
4-amino-6-[2-[1-(3,5-difluorophenyl)-7-fluoro-4-oxo-3-phenylquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 129248493
2-[(1S)-1-aminoethyl]-7-fluoro-1-(4-fluorophenyl)-3-phenylquinolizin-4-one
CID 129262395

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide?
The IUPAC name of 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide (CID 129248480) is 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide.
What is the SMILES notation for 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide?
The canonical SMILES for 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide is C[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide?
The InChIKey is JJXMZGQJZZAGPW-INIZCTEOSA-N. The full InChI is InChI=1S/C29H22FN7O2/c1-16(36-28-21(13-31)26(32)34-15-35-28)23-24(18-7-9-19(10-8-18)27(33)38)22-12-11-20(30)14-37(22)29(39)25(23)17-5-3-2-4-6-17/h2-12,14-16H,1H3,(H2,33,38)(H3,32,34,35,36)/t16-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide?
4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide has a molecular weight of 519.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-7-fluoro-4-oxo-3-phenylquinolizin-1-yl]benzamide is sourced from PubChem (CID 129248480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).