1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one

C24H23N5O — CID 118368356

IUPAC1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one
SMILESCn1cc(-c2ccc(N3CCC(C)(c4ccccc4)C3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H23N5O/c1-24(17-6-4-3-5-7-17)12-13-29(23(24)30)18-10-8-16(9-11-18)19-14-28(2)22-20(19)21(25)26-15-27-22/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,27)
InChIKeyCMUGNAXHKVXXNK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.91
Rot. Bonds3

About 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one (PubChem CID 118368356) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one
PubChem CID118368356
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one
SMILESCn1cc(-c2ccc(N3CCC(C)(c4ccccc4)C3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H23N5O/c1-24(17-6-4-3-5-7-17)12-13-29(23(24)30)18-10-8-16(9-11-18)19-14-28(2)22-20(19)21(25)26-15-27-22/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,27)
InChIKeyCMUGNAXHKVXXNK-UHFFFAOYSA-N
XLogP3.91
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one?
The IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one (CID 118368356) is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one is Cn1cc(-c2ccc(N3CCC(C)(c4ccccc4)C3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one?
The InChIKey is CMUGNAXHKVXXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-24(17-6-4-3-5-7-17)12-13-29(23(24)30)18-10-8-16(9-11-18)19-14-28(2)22-20(19)21(25)26-15-27-22/h3-11,14-15H,12-13H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one?
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-methyl-3-phenylpyrrolidin-2-one is sourced from PubChem (CID 118368356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).