4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile

C23H19FN6O — CID 67510607

IUPAC4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CO)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-2-30(22-17(11-25)21(26)27-13-28-22)23-20(14-6-4-3-5-7-14)18(12-31)16-10-15(24)8-9-19(16)29-23/h3-10,13,31H,2,12H2,1H3,(H2,26,27,28)
InChIKeyBLIZENHMLSCWGJ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.94
Rot. Bonds5

About 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile

4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 67510607) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
PubChem CID67510607
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CO)c1-c1ccccc1
InChIInChI=1S/C23H19FN6O/c1-2-30(22-17(11-25)21(26)27-13-28-22)23-20(14-6-4-3-5-7-14)18(12-31)16-10-15(24)8-9-19(16)29-23/h3-10,13,31H,2,12H2,1H3,(H2,26,27,28)
InChIKeyBLIZENHMLSCWGJ-UHFFFAOYSA-N
XLogP3.94
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile (CID 67510607) is 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile is CCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CO)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BLIZENHMLSCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-2-30(22-17(11-25)21(26)27-13-28-22)23-20(14-6-4-3-5-7-14)18(12-31)16-10-15(24)8-9-19(16)29-23/h3-10,13,31H,2,12H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[ethyl-[6-fluoro-4-(hydroxymethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67510607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).