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

C24H31N5O4S — CID 68843524

IUPAC1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C24H31N5O4S/c1-16-15-33-13-12-29(16)21-14-20(24(10-3-11-24)34(2,31)32)27-22(28-21)17-4-6-18(7-5-17)25-23(30)26-19-8-9-19/h4-7,14,16,19H,3,8-13,15H2,1-2H3,(H2,25,26,30)/t16-/m0/s1
InChIKeyOXVWZANAYNMHFE-INIZCTEOSA-N
MW485.61 g/mol
LogP3.08
Rot. Bonds6

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

1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (PubChem CID 68843524) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
PubChem CID68843524
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
SMILESC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C24H31N5O4S/c1-16-15-33-13-12-29(16)21-14-20(24(10-3-11-24)34(2,31)32)27-22(28-21)17-4-6-18(7-5-17)25-23(30)26-19-8-9-19/h4-7,14,16,19H,3,8-13,15H2,1-2H3,(H2,25,26,30)/t16-/m0/s1
InChIKeyOXVWZANAYNMHFE-INIZCTEOSA-N
XLogP3.08
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
1-cyclopropyl-3-[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68956815
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-cyclopropyl-3-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 76561296
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
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
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68846657

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea (CID 68843524) is 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
The InChIKey is OXVWZANAYNMHFE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-16-15-33-13-12-29(16)21-14-20(24(10-3-11-24)34(2,31)32)27-22(28-21)17-4-6-18(7-5-17)25-23(30)26-19-8-9-19/h4-7,14,16,19H,3,8-13,15H2,1-2H3,(H2,25,26,30)/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea has a molecular weight of 485.61 g/mol, XLogP of 3.08, 6 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-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68843524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).