1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea

C26H32FN5O5S — CID 53380138

IUPAC1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)Nc1ccc(N2CC=C(c3cc(F)ccc3S(C)(=O)=O)N=C2N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C26H32FN5O5S/c1-17-16-37-13-12-31(17)26-30-23(22-14-19(27)4-9-24(22)38(3,35)36)10-11-32(26)21-7-5-20(6-8-21)29-25(34)28-15-18(2)33/h4-10,14,17-18,33H,11-13,15-16H2,1-3H3,(H2,28,29,34)/t17-,18+/m0/s1
InChIKeyJZVIIRNQMLPIJZ-ZWKOTPCHSA-N
MW545.64 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea

1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea (PubChem CID 53380138) has the molecular formula C26H32FN5O5S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
PubChem CID53380138
Molecular FormulaC26H32FN5O5S
Molecular Weight545.64 g/mol
Exact Mass545.21
IUPAC Name1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
SMILESC[C@@H](O)CNC(=O)Nc1ccc(N2CC=C(c3cc(F)ccc3S(C)(=O)=O)N=C2N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C26H32FN5O5S/c1-17-16-37-13-12-31(17)26-30-23(22-14-19(27)4-9-24(22)38(3,35)36)10-11-32(26)21-7-5-20(6-8-21)29-25(34)28-15-18(2)33/h4-10,14,17-18,33H,11-13,15-16H2,1-3H3,(H2,28,29,34)/t17-,18+/m0/s1
InChIKeyJZVIIRNQMLPIJZ-ZWKOTPCHSA-N
XLogP2.67
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]phenyl]-3-(3-hydroxypropyl)urea
CID 67382577
1-(2,2-difluoroethyl)-3-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596499
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-[4-(3-methylmorpholine-4-carbonyl)phenyl]-3-(2-methylpropyl)urea
CID 110614358
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
1-cyclopropyl-3-[4-[2-(3-methylmorpholin-4-yl)-6-(2-methylsulfonylphenyl)pyrimidin-4-yl]phenyl]urea
CID 67382631
N-[4-(3-methylmorpholin-4-yl)phenyl]acetamide
CID 110637361
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-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The IUPAC name of 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) is 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The canonical SMILES for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea is C[C@@H](O)CNC(=O)Nc1ccc(N2CC=C(c3cc(F)ccc3S(C)(=O)=O)N=C2N2CCOC[C@@H]2C)cc1.
What is the InChIKey of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
The InChIKey is JZVIIRNQMLPIJZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H32FN5O5S/c1-17-16-37-13-12-31(17)26-30-23(22-14-19(27)4-9-24(22)38(3,35)36)10-11-32(26)21-7-5-20(6-8-21)29-25(34)28-15-18(2)33/h4-10,14,17-18,33H,11-13,15-16H2,1-3H3,(H2,28,29,34)/t17-,18+/m0/s1.
What are the key properties of 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea?
1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea has a molecular weight of 545.64 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(5-fluoro-2-methylsulfonylphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-4H-pyrimidin-3-yl]phenyl]-3-[(2R)-2-hydroxypropyl]urea is sourced from PubChem (CID 53380138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).