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

C27H26Cl2N4O3 — CID 168993066

IUPAC6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C27H26Cl2N4O3/c28-20-7-4-8-21(15-20)33-23(29)16-22-25(33)30-18-32(26(22)35)17-27(36)11-13-31(14-12-27)24(34)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,36H,9-14,17H2
InChIKeyYUXMSNUNQCAQPN-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.48
Rot. Bonds6

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

6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 168993066) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID168993066
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C27H26Cl2N4O3/c28-20-7-4-8-21(15-20)33-23(29)16-22-25(33)30-18-32(26(22)35)17-27(36)11-13-31(14-12-27)24(34)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,36H,9-14,17H2
InChIKeyYUXMSNUNQCAQPN-UHFFFAOYSA-N
XLogP4.48
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090
7-(3-bromophenyl)-6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 134451395
7-chloro-3-[[1-[3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 138512908
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
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
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
6-chloro-3-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]-7-[5-(hydroxymethyl)thiophen-3-yl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414921
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-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451147

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 168993066) is 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YUXMSNUNQCAQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c28-20-7-4-8-21(15-20)33-23(29)16-22-25(33)30-18-32(26(22)35)17-27(36)11-13-31(14-12-27)24(34)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,36H,9-14,17H2.
What are the key properties of 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 525.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 168993066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).