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

C22H17F2N7O — CID 162643029

IUPAC2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C22H17F2N7O/c1-11(28-21-16(9-25)20(26)29-22(27)30-21)15-8-18(32)31-10-14(24)6-7-17(31)19(15)12-2-4-13(23)5-3-12/h2-8,10-11H,1H3,(H5,26,27,28,29,30)/t11-/m0/s1
InChIKeyBMCYTGUCZNUCEG-NSHDSACASA-N
MW433.42 g/mol
LogP3.24
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 162643029) has the molecular formula C22H17F2N7O and a molecular weight of 433.42 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID162643029
Molecular FormulaC22H17F2N7O
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C22H17F2N7O/c1-11(28-21-16(9-25)20(26)29-22(27)30-21)15-8-18(32)31-10-14(24)6-7-17(31)19(15)12-2-4-13(23)5-3-12/h2-8,10-11H,1H3,(H5,26,27,28,29,30)/t11-/m0/s1
InChIKeyBMCYTGUCZNUCEG-NSHDSACASA-N
XLogP3.24
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162656074
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-[[(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-[7-fluoro-1-(4-methylphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262478
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
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-[7-fluoro-1-(4-hydroxyphenyl)-4-oxo-3-phenylquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262515
2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130418962
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
2,4-diamino-6-[1-[6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575605

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 162643029) is 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-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-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BMCYTGUCZNUCEG-NSHDSACASA-N. The full InChI is InChI=1S/C22H17F2N7O/c1-11(28-21-16(9-25)20(26)29-22(27)30-21)15-8-18(32)31-10-14(24)6-7-17(31)19(15)12-2-4-13(23)5-3-12/h2-8,10-11H,1H3,(H5,26,27,28,29,30)/t11-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 433.42 g/mol, XLogP of 3.24, 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-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162643029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).