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

C22H16F3N7O — CID 118630937

IUPAC2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16F3N7O/c1-10(29-20-17(8-26)19(27)30-22(28)31-20)16-7-15-3-2-12(23)9-32(15)21(33)18(16)11-4-13(24)6-14(25)5-11/h2-7,9-10H,1H3,(H5,27,28,29,30,31)/t10-/m0/s1
InChIKeyPGMJZGUJLIHCCC-JTQLQIEISA-N
MW451.41 g/mol
LogP3.38
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118630937) has the molecular formula C22H16F3N7O and a molecular weight of 451.41 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118630937
Molecular FormulaC22H16F3N7O
Molecular Weight451.41 g/mol
Exact Mass451.14
IUPAC Name2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H16F3N7O/c1-10(29-20-17(8-26)19(27)30-22(28)31-20)16-7-15-3-2-12(23)9-32(15)21(33)18(16)11-4-13(24)6-14(25)5-11/h2-7,9-10H,1H3,(H5,27,28,29,30,31)/t10-/m0/s1
InChIKeyPGMJZGUJLIHCCC-JTQLQIEISA-N
XLogP3.38
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.38
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-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118630937) is 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PGMJZGUJLIHCCC-JTQLQIEISA-N. The full InChI is InChI=1S/C22H16F3N7O/c1-10(29-20-17(8-26)19(27)30-22(28)31-20)16-7-15-3-2-12(23)9-32(15)21(33)18(16)11-4-13(24)6-14(25)5-11/h2-7,9-10H,1H3,(H5,27,28,29,30,31)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 451.41 g/mol, XLogP of 3.38, 4 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-[3-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118630937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).