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

C28H21F2N7O — CID 129262522

IUPAC2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C28H21F2N7O/c1-15(34-26-20(13-31)25(32)35-28(33)36-26)22-23(17-7-9-18(29)10-8-17)21-12-11-19(30)14-37(21)27(38)24(22)16-5-3-2-4-6-16/h2-12,14-15H,1H3,(H5,32,33,34,35,36)/t15-/m0/s1
InChIKeyYPUUKLQYBLWUEU-HNNXBMFYSA-N
MW509.52 g/mol
LogP4.91
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262522) has the molecular formula C28H21F2N7O and a molecular weight of 509.52 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262522
Molecular FormulaC28H21F2N7O
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C28H21F2N7O/c1-15(34-26-20(13-31)25(32)35-28(33)36-26)22-23(17-7-9-18(29)10-8-17)21-12-11-19(30)14-37(21)27(38)24(22)16-5-3-2-4-6-16/h2-12,14-15H,1H3,(H5,32,33,34,35,36)/t15-/m0/s1
InChIKeyYPUUKLQYBLWUEU-HNNXBMFYSA-N
XLogP4.91
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 129262522) is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YPUUKLQYBLWUEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21F2N7O/c1-15(34-26-20(13-31)25(32)35-28(33)36-26)22-23(17-7-9-18(29)10-8-17)21-12-11-19(30)14-37(21)27(38)24(22)16-5-3-2-4-6-16/h2-12,14-15H,1H3,(H5,32,33,34,35,36)/t15-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 509.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).