1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

C29H27F3N6O3S — CID 44527048

IUPAC1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(N3CCCc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc43)n2)cc1
InChIInChI=1S/C29H27F3N6O3S/c1-42(40,41)18-19-7-9-22(10-8-19)34-27-33-14-13-26(37-27)38-15-3-4-20-16-24(11-12-25(20)38)36-28(39)35-23-6-2-5-21(17-23)29(30,31)32/h2,5-14,16-17H,3-4,15,18H2,1H3,(H,33,34,37)(H2,35,36,39)
InChIKeyNZWHGFRSQQVAIK-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.51
Rot. Bonds7

About 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 44527048) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID44527048
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1ccc(Nc2nccc(N3CCCc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc43)n2)cc1
InChIInChI=1S/C29H27F3N6O3S/c1-42(40,41)18-19-7-9-22(10-8-19)34-27-33-14-13-26(37-27)38-15-3-4-20-16-24(11-12-25(20)38)36-28(39)35-23-6-2-5-21(17-23)29(30,31)32/h2,5-14,16-17H,3-4,15,18H2,1H3,(H,33,34,37)(H2,35,36,39)
InChIKeyNZWHGFRSQQVAIK-UHFFFAOYSA-N
XLogP6.51
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 44527048) is 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is CS(=O)(=O)Cc1ccc(Nc2nccc(N3CCCc4cc(NC(=O)Nc5cccc(C(F)(F)F)c5)ccc43)n2)cc1.
What is the InChIKey of 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NZWHGFRSQQVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-42(40,41)18-19-7-9-22(10-8-19)34-27-33-14-13-26(37-27)38-15-3-4-20-16-24(11-12-25(20)38)36-28(39)35-23-6-2-5-21(17-23)29(30,31)32/h2,5-14,16-17H,3-4,15,18H2,1H3,(H,33,34,37)(H2,35,36,39).
What are the key properties of 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 596.64 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44527048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).