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

C22H26N4O3 — CID 110261789

IUPAC2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccccc1CN1C(=O)Cc2c(C)nc(C3CCCN(C(C)=O)C3)nc21
InChIInChI=1S/C22H26N4O3/c1-14-18-11-20(28)26(13-16-7-4-5-9-19(16)29-3)22(18)24-21(23-14)17-8-6-10-25(12-17)15(2)27/h4-5,7,9,17H,6,8,10-13H2,1-3H3
InChIKeyWDBVFTOOJLQBSC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.61
Rot. Bonds4

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

2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261789) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110261789
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccccc1CN1C(=O)Cc2c(C)nc(C3CCCN(C(C)=O)C3)nc21
InChIInChI=1S/C22H26N4O3/c1-14-18-11-20(28)26(13-16-7-4-5-9-19(16)29-3)22(18)24-21(23-14)17-8-6-10-25(12-17)15(2)27/h4-5,7,9,17H,6,8,10-13H2,1-3H3
InChIKeyWDBVFTOOJLQBSC-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.61
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
7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631500
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
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
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261853
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-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631508
7-benzyl-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631494
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
7-benzyl-2-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261867
N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 125015105

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261789) is 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccccc1CN1C(=O)Cc2c(C)nc(C3CCCN(C(C)=O)C3)nc21.
What is the InChIKey of 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WDBVFTOOJLQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-18-11-20(28)26(13-16-7-4-5-9-19(16)29-3)22(18)24-21(23-14)17-8-6-10-25(12-17)15(2)27/h4-5,7,9,17H,6,8,10-13H2,1-3H3.
What are the key properties of 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 394.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).