1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

C28H30FN5O4S — CID 68956815

IUPAC1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3F)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C28H30FN5O4S/c1-18-17-38-15-14-34(18)25-16-24(28(12-13-28)39(36,37)23-5-3-2-4-22(23)29)32-26(33-25)19-6-8-20(9-7-19)30-27(35)31-21-10-11-21/h2-9,16,18,21H,10-15,17H2,1H3,(H2,30,31,35)/t18-/m0/s1
InChIKeyFIPLPGNKLKOEFK-SFHVURJKSA-N
MW551.64 g/mol
LogP4.25
Rot. Bonds7

About 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (PubChem CID 68956815) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
PubChem CID68956815
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3F)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C28H30FN5O4S/c1-18-17-38-15-14-34(18)25-16-24(28(12-13-28)39(36,37)23-5-3-2-4-22(23)29)32-26(33-25)19-6-8-20(9-7-19)30-27(35)31-21-10-11-21/h2-9,16,18,21H,10-15,17H2,1H3,(H2,30,31,35)/t18-/m0/s1
InChIKeyFIPLPGNKLKOEFK-SFHVURJKSA-N
XLogP4.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
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-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 25167651
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-cyclopropyl-3-[4-[4-[1-[(5-fluoro-3-pyridinyl)sulfinyl]cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 143741924
1-[4-[4-[1-(1H-imidazol-2-ylsulfonyl)cyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 69081530
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
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-[4-[4-[1-(5-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68953416
1-[4-[4-[1-(4-fluoro-2-methylphenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 68842410

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea (CID 68956815) is 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3F)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
The InChIKey is FIPLPGNKLKOEFK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18-17-38-15-14-34(18)25-16-24(28(12-13-28)39(36,37)23-5-3-2-4-22(23)29)32-26(33-25)19-6-8-20(9-7-19)30-27(35)31-21-10-11-21/h2-9,16,18,21H,10-15,17H2,1H3,(H2,30,31,35)/t18-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea has a molecular weight of 551.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68956815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).