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

C28H22FN7O — CID 129262519

IUPAC2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccccc1
InChIInChI=1S/C28H22FN7O/c1-16(33-26-20(14-30)25(31)34-28(32)35-26)22-23(17-8-4-2-5-9-17)21-13-12-19(29)15-36(21)27(37)24(22)18-10-6-3-7-11-18/h2-13,15-16H,1H3,(H5,31,32,33,34,35)/t16-/m0/s1
InChIKeyHNJGQDNKZPBXSZ-INIZCTEOSA-N
MW491.53 g/mol
LogP4.77
Rot. Bonds5

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

2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 129262519) has the molecular formula C28H22FN7O and a molecular weight of 491.53 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID129262519
Molecular FormulaC28H22FN7O
Molecular Weight491.53 g/mol
Exact Mass491.19
IUPAC Name2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccccc1
InChIInChI=1S/C28H22FN7O/c1-16(33-26-20(14-30)25(31)34-28(32)35-26)22-23(17-8-4-2-5-9-17)21-13-12-19(29)15-36(21)27(37)24(22)18-10-6-3-7-11-18/h2-13,15-16H,1H3,(H5,31,32,33,34,35)/t16-/m0/s1
InChIKeyHNJGQDNKZPBXSZ-INIZCTEOSA-N
XLogP4.77
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 129262519) is 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HNJGQDNKZPBXSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22FN7O/c1-16(33-26-20(14-30)25(31)34-28(32)35-26)22-23(17-8-4-2-5-9-17)21-13-12-19(29)15-36(21)27(37)24(22)18-10-6-3-7-11-18/h2-13,15-16H,1H3,(H5,31,32,33,34,35)/t16-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 491.53 g/mol, XLogP of 4.77, 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-4-oxo-1,3-diphenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129262519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).