1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea

C27H37N5O4S — CID 68955563

IUPAC1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)C4CCCC4)CC3)n2)cc1
InChIInChI=1S/C27H37N5O4S/c1-3-14-28-26(33)29-21-10-8-20(9-11-21)25-30-23(17-24(31-25)32-15-16-36-18-19(32)2)27(12-13-27)37(34,35)22-6-4-5-7-22/h8-11,17,19,22H,3-7,12-16,18H2,1-2H3,(H2,28,29,33)/t19-/m0/s1
InChIKeyIRKZSSHPYPMNGX-IBGZPJMESA-N
MW527.69 g/mol
LogP4.25
Rot. Bonds8

About 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea

1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea (PubChem CID 68955563) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
PubChem CID68955563
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC Name1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)C4CCCC4)CC3)n2)cc1
InChIInChI=1S/C27H37N5O4S/c1-3-14-28-26(33)29-21-10-8-20(9-11-21)25-30-23(17-24(31-25)32-15-16-36-18-19(32)2)27(12-13-27)37(34,35)22-6-4-5-7-22/h8-11,17,19,22H,3-7,12-16,18H2,1-2H3,(H2,28,29,33)/t19-/m0/s1
InChIKeyIRKZSSHPYPMNGX-IBGZPJMESA-N
XLogP4.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]-3-propylurea
CID 68843193
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
1-(2-fluoroethyl)-3-[4-[4-[1-(3-hydroxy-3-methylbutyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 87596418
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-[4-[4-(2-cyclopentylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462702
1-[4-[4-(cyclohexylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 57462724
3-chloro-4-[1-[2-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonylbenzamide
CID 68952978
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea (CID 68955563) is 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C3(S(=O)(=O)C4CCCC4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
The InChIKey is IRKZSSHPYPMNGX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-3-14-28-26(33)29-21-10-8-20(9-11-21)25-30-23(17-24(31-25)32-15-16-36-18-19(32)2)27(12-13-27)37(34,35)22-6-4-5-7-22/h8-11,17,19,22H,3-7,12-16,18H2,1-2H3,(H2,28,29,33)/t19-/m0/s1.
What are the key properties of 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea?
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea has a molecular weight of 527.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea is sourced from PubChem (CID 68955563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).