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

C24H29ClN4O2 — CID 175656040

IUPAC2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCN(C(=O)CCCl)CC2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C24H29ClN4O2/c1-17-20-16-22(31)29(13-5-8-18-6-3-2-4-7-18)24(20)27-23(26-17)19-10-14-28(15-11-19)21(30)9-12-25/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyXVVQSGZQIFMCNN-UHFFFAOYSA-N
MW440.98 g/mol
LogP3.64
Rot. Bonds7

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

2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 175656040) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID175656040
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCN(C(=O)CCCl)CC2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C24H29ClN4O2/c1-17-20-16-22(31)29(13-5-8-18-6-3-2-4-7-18)24(20)27-23(26-17)19-10-14-28(15-11-19)21(30)9-12-25/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyXVVQSGZQIFMCNN-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631569
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940
4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581
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
7-benzyl-4-methyl-2-[(3R)-1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124952748
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629649
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-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 175656040) is 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2CCN(C(=O)CCCl)CC2)nc2c1CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XVVQSGZQIFMCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-17-20-16-22(31)29(13-5-8-18-6-3-2-4-7-18)24(20)27-23(26-17)19-10-14-28(15-11-19)21(30)9-12-25/h2-4,6-7,19H,5,8-16H2,1H3.
What are the key properties of 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 440.98 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 175656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).