4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C23H17F3N6O2S — CID 67511962

IUPAC4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1c(-c2cc(F)cc(F)c2)c(CCNc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H17F3N6O2S/c1-35(33,34)21-16-9-13(24)2-3-18(16)32-19(20(21)12-6-14(25)8-15(26)7-12)4-5-29-23-17(10-27)22(28)30-11-31-23/h2-3,6-9,11H,4-5H2,1H3,(H3,28,29,30,31)
InChIKeyMDMHRZCRKSKZGW-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.62
Rot. Bonds6

About 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 67511962) has the molecular formula C23H17F3N6O2S and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID67511962
Molecular FormulaC23H17F3N6O2S
Molecular Weight498.49 g/mol
Exact Mass498.11
IUPAC Name4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1c(-c2cc(F)cc(F)c2)c(CCNc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H17F3N6O2S/c1-35(33,34)21-16-9-13(24)2-3-18(16)32-19(20(21)12-6-14(25)8-15(26)7-12)4-5-29-23-17(10-27)22(28)30-11-31-23/h2-3,6-9,11H,4-5H2,1H3,(H3,28,29,30,31)
InChIKeyMDMHRZCRKSKZGW-UHFFFAOYSA-N
XLogP3.62
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 67511962) is 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CS(=O)(=O)c1c(-c2cc(F)cc(F)c2)c(CCNc2ncnc(N)c2C#N)nc2ccc(F)cc12.
What is the InChIKey of 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is MDMHRZCRKSKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2S/c1-35(33,34)21-16-9-13(24)2-3-18(16)32-19(20(21)12-6-14(25)8-15(26)7-12)4-5-29-23-17(10-27)22(28)30-11-31-23/h2-3,6-9,11H,4-5H2,1H3,(H3,28,29,30,31).
What are the key properties of 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 498.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-methylsulfonylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67511962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).