4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine

C25H23F3N6O2S — CID 170641261

IUPAC4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3ncnc4ccc(-c5ccnc(N)c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H23F3N6O2S/c1-37(35,36)34-10-8-33(9-11-34)22-5-3-18(13-20(22)25(26,27)28)24-19-12-16(2-4-21(19)31-15-32-24)17-6-7-30-23(29)14-17/h2-7,12-15H,8-11H2,1H3,(H2,29,30)
InChIKeyNWJUQWJUHBFCOQ-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.04
Rot. Bonds4

About 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine

4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine (PubChem CID 170641261) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine
PubChem CID170641261
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3ncnc4ccc(-c5ccnc(N)c5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H23F3N6O2S/c1-37(35,36)34-10-8-33(9-11-34)22-5-3-18(13-20(22)25(26,27)28)24-19-12-16(2-4-21(19)31-15-32-24)17-6-7-30-23(29)14-17/h2-7,12-15H,8-11H2,1H3,(H2,29,30)
InChIKeyNWJUQWJUHBFCOQ-UHFFFAOYSA-N
XLogP4.04
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine?
The IUPAC name of 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine (CID 170641261) is 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine?
The canonical SMILES for 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine is CS(=O)(=O)N1CCN(c2ccc(-c3ncnc4ccc(-c5ccnc(N)c5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine?
The InChIKey is NWJUQWJUHBFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-37(35,36)34-10-8-33(9-11-34)22-5-3-18(13-20(22)25(26,27)28)24-19-12-16(2-4-21(19)31-15-32-24)17-6-7-30-23(29)14-17/h2-7,12-15H,8-11H2,1H3,(H2,29,30).
What are the key properties of 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine?
4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine has a molecular weight of 528.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-6-yl]pyridin-2-amine is sourced from PubChem (CID 170641261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).