2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H30N4O3 — CID 92631416

IUPAC2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOC(C)(C)C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)C2
InChIInChI=1S/C24H30N4O3/c1-16-18-15-20(29)28(14-12-17-9-6-5-7-10-17)22(18)26-21(25-16)19-11-8-13-27(19)23(30)24(2,3)31-4/h5-7,9-10,19H,8,11-15H2,1-4H3/t19-/m1/s1
InChIKeyPLDNZBSJEXLTHV-LJQANCHMSA-N
MW422.53 g/mol
LogP3.01
Rot. Bonds6

About 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631416) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631416
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOC(C)(C)C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)C2
InChIInChI=1S/C24H30N4O3/c1-16-18-15-20(29)28(14-12-17-9-6-5-7-10-17)22(18)26-21(25-16)19-11-8-13-27(19)23(30)24(2,3)31-4/h5-7,9-10,19H,8,11-15H2,1-4H3/t19-/m1/s1
InChIKeyPLDNZBSJEXLTHV-LJQANCHMSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
4-methyl-2-[(2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629556
4-methyl-7-(2-phenylethyl)-2-[(2S)-1-(1H-pyrazole-5-carbonyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95840103
2-[(2R)-1-[2-(diethylamino)acetyl]piperidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629427
2-[(2S)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831226
4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940
8-[(3-fluorophenyl)methyl]-2-[(2S)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630503
2-[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95832023
4-methyl-8-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629786
4-methyl-2-[(2S)-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630368
N-[2-[(2R)-2-[4-methyl-7-oxo-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 92630420

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631416) is 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COC(C)(C)C(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1)C(=O)C2.
What is the InChIKey of 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PLDNZBSJEXLTHV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16-18-15-20(29)28(14-12-17-9-6-5-7-10-17)22(18)26-21(25-16)19-11-8-13-27(19)23(30)24(2,3)31-4/h5-7,9-10,19H,8,11-15H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 422.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-2-yl]-4-methyl-7-(2-phenylethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).