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

C23H20FN7O — CID 129262526

IUPAC2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c([C@H](C)Nc2nc(N)nc(N)c2C#N)c(-c2ccccc2)c(=O)n2cc(F)ccc12
InChIInChI=1S/C23H20FN7O/c1-12-17-9-8-15(24)11-31(17)22(32)19(14-6-4-3-5-7-14)18(12)13(2)28-21-16(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1
InChIKeyQUHNSCKGYHQCHA-ZDUSSCGKSA-N
MW429.46 g/mol
LogP3.41
Rot. Bonds4

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

2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262526) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262526
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1c([C@H](C)Nc2nc(N)nc(N)c2C#N)c(-c2ccccc2)c(=O)n2cc(F)ccc12
InChIInChI=1S/C23H20FN7O/c1-12-17-9-8-15(24)11-31(17)22(32)19(14-6-4-3-5-7-14)18(12)13(2)28-21-16(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1
InChIKeyQUHNSCKGYHQCHA-ZDUSSCGKSA-N
XLogP3.41
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.41
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-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 129262526) is 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-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-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is Cc1c([C@H](C)Nc2nc(N)nc(N)c2C#N)c(-c2ccccc2)c(=O)n2cc(F)ccc12.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QUHNSCKGYHQCHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-12-17-9-8-15(24)11-31(17)22(32)19(14-6-4-3-5-7-14)18(12)13(2)28-21-16(10-25)20(26)29-23(27)30-21/h3-9,11,13H,1-2H3,(H5,26,27,28,29,30)/t13-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(7-fluoro-1-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 3.41, 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-methyl-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).