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

C24H21FN6O2S — CID 67511921

IUPAC4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S/c1-3-31(23-18(12-26)22(27)28-14-29-23)24-21(15-7-5-4-6-8-15)19(13-34(2,32)33)17-11-16(25)9-10-20(17)30-24/h4-11,14H,3,13H2,1-2H3,(H2,27,28,29)
InChIKeyHYERTBOQBBFDPS-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.99
Rot. Bonds6

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

4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 67511921) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
PubChem CID67511921
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile
SMILESCCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S/c1-3-31(23-18(12-26)22(27)28-14-29-23)24-21(15-7-5-4-6-8-15)19(13-34(2,32)33)17-11-16(25)9-10-20(17)30-24/h4-11,14H,3,13H2,1-2H3,(H2,27,28,29)
InChIKeyHYERTBOQBBFDPS-UHFFFAOYSA-N
XLogP3.99
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile (CID 67511921) is 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile is CCN(c1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HYERTBOQBBFDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-3-31(23-18(12-26)22(27)28-14-29-23)24-21(15-7-5-4-6-8-15)19(13-34(2,32)33)17-11-16(25)9-10-20(17)30-24/h4-11,14H,3,13H2,1-2H3,(H2,27,28,29).
What are the key properties of 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 476.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[ethyl-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).