(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

C29H25N5O4 — CID 90796221

IUPAC(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(CCC2=NC(=O)NC(c3c[nH]c4ncccc34)C2C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C29H25N5O4/c1-37-21-10-7-18(8-11-21)9-12-24-25(28(35)38-17-20-5-2-4-19(14-20)15-30)26(34-29(36)33-24)23-16-32-27-22(23)6-3-13-31-27/h2-8,10-11,13-14,16,25-26H,9,12,17H2,1H3,(H,31,32)(H,34,36)
InChIKeyRKRSWMJBEITXPB-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.64
Rot. Bonds8

About (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90796221) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90796221
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(CCC2=NC(=O)NC(c3c[nH]c4ncccc34)C2C(=O)OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C29H25N5O4/c1-37-21-10-7-18(8-11-21)9-12-24-25(28(35)38-17-20-5-2-4-19(14-20)15-30)26(34-29(36)33-24)23-16-32-27-22(23)6-3-13-31-27/h2-8,10-11,13-14,16,25-26H,9,12,17H2,1H3,(H,31,32)(H,34,36)
InChIKeyRKRSWMJBEITXPB-UHFFFAOYSA-N
XLogP4.64
TPSA129.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90796221) is (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(CCC2=NC(=O)NC(c3c[nH]c4ncccc34)C2C(=O)OCc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RKRSWMJBEITXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-37-21-10-7-18(8-11-21)9-12-24-25(28(35)38-17-20-5-2-4-19(14-20)15-30)26(34-29(36)33-24)23-16-32-27-22(23)6-3-13-31-27/h2-8,10-11,13-14,16,25-26H,9,12,17H2,1H3,(H,31,32)(H,34,36).
What are the key properties of (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-[2-(4-methoxyphenyl)ethyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90796221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).