(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane

C24H30N4O4S — CID 142414589

IUPAC(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane
SMILESCC.CS(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)C5CC5)cc4)C3=O)cn2)C1
InChIInChI=1S/C22H24N4O4S.C2H6/c1-31(29)18-12-25(13-18)22-23-10-16(11-24-22)26-9-8-19(21(26)28)30-17-6-4-15(5-7-17)20(27)14-2-3-14;1-2/h4-7,10-11,14,18-19H,2-3,8-9,12-13H2,1H3;1-2H3/t19-,31?;/m1./s1
InChIKeyAQNPMNCGNNBBAR-BECUWIAPSA-N
MW470.60 g/mol
LogP2.85
Rot. Bonds7

About (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane

(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane (PubChem CID 142414589) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane
PubChem CID142414589
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane
SMILESCC.CS(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)C5CC5)cc4)C3=O)cn2)C1
InChIInChI=1S/C22H24N4O4S.C2H6/c1-31(29)18-12-25(13-18)22-23-10-16(11-24-22)26-9-8-19(21(26)28)30-17-6-4-15(5-7-17)20(27)14-2-3-14;1-2/h4-7,10-11,14,18-19H,2-3,8-9,12-13H2,1H3;1-2H3/t19-,31?;/m1./s1
InChIKeyAQNPMNCGNNBBAR-BECUWIAPSA-N
XLogP2.85
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(3R)-3-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 139437027
1-[5-[(3R)-3-[4-(4-fluorobenzoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 139437082
1-[5-[(3R)-3-[4-(4-fluoro-4-methylpentanoyl)phenoxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]-N,N-dimethylazetidine-3-carboxamide
CID 167004254
methyl 1-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylate
CID 135306598
(3R)-3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-[2-(3-propan-2-ylsulfanylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one
CID 167004103
4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
CID 167004120
(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]pyrrolidin-2-one
CID 135306604
(3R)-3-[[6-[(4-methylphenyl)methyl]-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 167004325
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 122137382
(3R)-1-[2-[3-(4-acetylpiperazine-1-carbonyl)cyclobutyl]pyrimidin-5-yl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]pyrrolidin-2-one
CID 142414513

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The IUPAC name of (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane (CID 142414589) is (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane.
What is the SMILES notation for (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The canonical SMILES for (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane is CC.CS(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(C(=O)C5CC5)cc4)C3=O)cn2)C1.
What is the InChIKey of (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The InChIKey is AQNPMNCGNNBBAR-BECUWIAPSA-N. The full InChI is InChI=1S/C22H24N4O4S.C2H6/c1-31(29)18-12-25(13-18)22-23-10-16(11-24-22)26-9-8-19(21(26)28)30-17-6-4-15(5-7-17)20(27)14-2-3-14;1-2/h4-7,10-11,14,18-19H,2-3,8-9,12-13H2,1H3;1-2H3/t19-,31?;/m1./s1.
What are the key properties of (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane?
(3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane has a molecular weight of 470.60 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(cyclopropanecarbonyl)phenoxy]-1-[2-(3-methylsulfinylazetidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 142414589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).