4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C28H21FN6O2 — CID 129262515

IUPAC4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(O)cc1
InChIInChI=1S/C28H21FN6O2/c1-16(34-27-21(13-30)26(31)32-15-33-27)23-24(18-7-10-20(36)11-8-18)22-12-9-19(29)14-35(22)28(37)25(23)17-5-3-2-4-6-17/h2-12,14-16,36H,1H3,(H3,31,32,33,34)/t16-/m0/s1
InChIKeyRUOZIPAAJMNIJS-INIZCTEOSA-N
MW492.51 g/mol
LogP4.90
Rot. Bonds5

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

4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262515) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262515
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(O)cc1
InChIInChI=1S/C28H21FN6O2/c1-16(34-27-21(13-30)26(31)32-15-33-27)23-24(18-7-10-20(36)11-8-18)22-12-9-19(29)14-35(22)28(37)25(23)17-5-3-2-4-6-17/h2-12,14-16,36H,1H3,(H3,31,32,33,34)/t16-/m0/s1
InChIKeyRUOZIPAAJMNIJS-INIZCTEOSA-N
XLogP4.90
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[[(1S)-1-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
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
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-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262515) is 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(O)cc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is RUOZIPAAJMNIJS-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21FN6O2/c1-16(34-27-21(13-30)26(31)32-15-33-27)23-24(18-7-10-20(36)11-8-18)22-12-9-19(29)14-35(22)28(37)25(23)17-5-3-2-4-6-17/h2-12,14-16,36H,1H3,(H3,31,32,33,34)/t16-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 492.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).