7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C23H28N4O3 — CID 92631500

IUPAC7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2OC)C(=O)C3)C1
InChIInChI=1S/C23H28N4O3/c1-4-20(28)26-11-7-9-17(13-26)22-24-15(2)18-12-21(29)27(23(18)25-22)14-16-8-5-6-10-19(16)30-3/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyYAGMVQFSHVVNOJ-KRWDZBQOSA-N
MW408.50 g/mol
LogP3.00
Rot. Bonds5

About 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631500) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631500
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2OC)C(=O)C3)C1
InChIInChI=1S/C23H28N4O3/c1-4-20(28)26-11-7-9-17(13-26)22-24-15(2)18-12-21(29)27(23(18)25-22)14-16-8-5-6-10-19(16)30-3/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyYAGMVQFSHVVNOJ-KRWDZBQOSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-3-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261816
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261789
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
N-[2-[(2S)-2-[7-[(2-methoxyphenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 92631432
8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831252
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629275
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-7-[(2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249599
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631509
7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124983532
7-benzyl-4-methyl-2-[(3R)-1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124952748

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631500) is 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2OC)C(=O)C3)C1.
What is the InChIKey of 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YAGMVQFSHVVNOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-20(28)26-11-7-9-17(13-26)22-24-15(2)18-12-21(29)27(23(18)25-22)14-16-8-5-6-10-19(16)30-3/h5-6,8,10,17H,4,7,9,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 408.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).