6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C27H27ClN4O3 — CID 168993090

IUPAC6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C27H27ClN4O3/c28-23-17-22-25(32(23)21-9-5-2-6-10-21)29-19-31(26(22)34)18-27(35)13-15-30(16-14-27)24(33)12-11-20-7-3-1-4-8-20/h1-10,17,19,35H,11-16,18H2
InChIKeyQMDWGTYKJVMGCR-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.83
Rot. Bonds6

About 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 168993090) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID168993090
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C27H27ClN4O3/c28-23-17-22-25(32(23)21-9-5-2-6-10-21)29-19-31(26(22)34)18-27(35)13-15-30(16-14-27)24(33)12-11-20-7-3-1-4-8-20/h1-10,17,19,35H,11-16,18H2
InChIKeyQMDWGTYKJVMGCR-UHFFFAOYSA-N
XLogP3.83
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993066
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451393
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414919
6-chloro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7-[3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451349
6-chloro-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 153425132
CID 174021264
CID 174021264
2-[2-(2-aminoethoxy)ethoxy]-N-[3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]acetamide
CID 138513041

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 168993090) is 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QMDWGTYKJVMGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c28-23-17-22-25(32(23)21-9-5-2-6-10-21)29-19-31(26(22)34)18-27(35)13-15-30(16-14-27)24(33)12-11-20-7-3-1-4-8-20/h1-10,17,19,35H,11-16,18H2.
What are the key properties of 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 168993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).