1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C24H27FN6O5S — CID 78103764

IUPAC1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc(-c2cc(F)ccc2S(C)(=O)=O)n1
InChIInChI=1S/C24H27FN6O5S/c1-15-14-36-12-10-31(15)23-29-21(16-3-6-18(7-4-16)27-24(33)26-9-11-32)28-22(30-23)19-13-17(25)5-8-20(19)37(2,34)35/h3-8,13,15,32H,9-12,14H2,1-2H3,(H2,26,27,33)
InChIKeyCBTGCCPITWABCX-UHFFFAOYSA-N
MW530.58 g/mol
LogP2.09
Rot. Bonds7

About 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 78103764) has the molecular formula C24H27FN6O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
PubChem CID78103764
Molecular FormulaC24H27FN6O5S
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC Name1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc(-c2cc(F)ccc2S(C)(=O)=O)n1
InChIInChI=1S/C24H27FN6O5S/c1-15-14-36-12-10-31(15)23-29-21(16-3-6-18(7-4-16)27-24(33)26-9-11-32)28-22(30-23)19-13-17(25)5-8-20(19)37(2,34)35/h3-8,13,15,32H,9-12,14H2,1-2H3,(H2,26,27,33)
InChIKeyCBTGCCPITWABCX-UHFFFAOYSA-N
XLogP2.09
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 67382577
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
1-(2,2-difluorocyclopropyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylphenyl)-1,3,5-triazin-2-yl]phenyl]urea
CID 71539159
1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57427784
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-[4-[4-[1-(2,5-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-fluoroethyl)urea
CID 87597705
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 53380138
1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
CID 67382631
1-(2-hydroxyethyl)-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559181
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 78103764) is 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc(-c2cc(F)ccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
The InChIKey is CBTGCCPITWABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O5S/c1-15-14-36-12-10-31(15)23-29-21(16-3-6-18(7-4-16)27-24(33)26-9-11-32)28-22(30-23)19-13-17(25)5-8-20(19)37(2,34)35/h3-8,13,15,32H,9-12,14H2,1-2H3,(H2,26,27,33).
What are the key properties of 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?
1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 530.58 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-methylsulfonylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 78103764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).