5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one

C21H23ClN4O3 — CID 159137524

IUPAC5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2cn(CCO)c3ncn(CC(=O)N4CCCC4)c(=O)c23)ccc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-14-10-15(4-5-17(14)22)16-11-25(8-9-27)20-19(16)21(29)26(13-23-20)12-18(28)24-6-2-3-7-24/h4-5,10-11,13,27H,2-3,6-9,12H2,1H3
InChIKeyKHRKQPNEVPSAIN-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.44
Rot. Bonds5

About 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one

5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159137524) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID159137524
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(-c2cn(CCO)c3ncn(CC(=O)N4CCCC4)c(=O)c23)ccc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-14-10-15(4-5-17(14)22)16-11-25(8-9-27)20-19(16)21(29)26(13-23-20)12-18(28)24-6-2-3-7-24/h4-5,10-11,13,27H,2-3,6-9,12H2,1H3
InChIKeyKHRKQPNEVPSAIN-UHFFFAOYSA-N
XLogP2.44
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227472
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227368
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
3-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 129219680
5-(4-chlorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 129227471
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
5,6-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932007
5-[4-(dimethylamino)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129219154
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
CID 129227433
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433777
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 170233509

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 159137524) is 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc(-c2cn(CCO)c3ncn(CC(=O)N4CCCC4)c(=O)c23)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KHRKQPNEVPSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-14-10-15(4-5-17(14)22)16-11-25(8-9-27)20-19(16)21(29)26(13-23-20)12-18(28)24-6-2-3-7-24/h4-5,10-11,13,27H,2-3,6-9,12H2,1H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.89 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159137524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).