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

C24H30N4O2 — CID 92631501

IUPAC4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(CCCc2ccccc2)C(=O)C3)C1
InChIInChI=1S/C24H30N4O2/c1-3-21(29)27-13-8-12-19(16-27)23-25-17(2)20-15-22(30)28(24(20)26-23)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-16H2,1-2H3/t19-/m1/s1
InChIKeyHSBFTSVYUFFYFA-LJQANCHMSA-N
MW406.53 g/mol
LogP3.42
Rot. Bonds6

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

4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631501) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631501
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(CCCc2ccccc2)C(=O)C3)C1
InChIInChI=1S/C24H30N4O2/c1-3-21(29)27-13-8-12-19(16-27)23-25-17(2)20-15-22(30)28(24(20)26-23)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-16H2,1-2H3/t19-/m1/s1
InChIKeyHSBFTSVYUFFYFA-LJQANCHMSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631569
2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175656040
7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-methyl-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629265
7-[(2-methoxyphenyl)methyl]-4-methyl-2-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631500
7-[(2-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-3-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261816
3-[(3R)-3-[4-methyl-7-oxo-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]propanamide
CID 92630139
4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
N,N-dimethyl-2-[(3S)-3-[4-methyl-7-oxo-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide
CID 92630130
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631501) is 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(CCCc2ccccc2)C(=O)C3)C1.
What is the InChIKey of 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HSBFTSVYUFFYFA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-21(29)27-13-8-12-19(16-27)23-25-17(2)20-15-22(30)28(24(20)26-23)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 406.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).