2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide

C42H37N11O7 — CID 135163497

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(-c4cccnc4)cc3)n(C)c2=O)cc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C42H37N11O7/c1-48-37-35(39(56)50(3)41(48)58)51(23-44-37)21-33(54)47-30-14-10-27(11-15-30)31-18-25(7-16-32(31)60-4)20-53-40(57)36-38(49(2)42(53)59)45-24-52(36)22-34(55)46-29-12-8-26(9-13-29)28-6-5-17-43-19-28/h5-19,23-24H,20-22H2,1-4H3,(H,46,55)(H,47,54)
InChIKeyCVGYCSGXDSTNJX-UHFFFAOYSA-N
MW807.83 g/mol
LogP2.71
Rot. Bonds11

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide (PubChem CID 135163497) has the molecular formula C42H37N11O7 and a molecular weight of 807.83 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide
PubChem CID135163497
Molecular FormulaC42H37N11O7
Molecular Weight807.83 g/mol
Exact Mass807.29
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(-c4cccnc4)cc3)n(C)c2=O)cc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C42H37N11O7/c1-48-37-35(39(56)50(3)41(48)58)51(23-44-37)21-33(54)47-30-14-10-27(11-15-30)31-18-25(7-16-32(31)60-4)20-53-40(57)36-38(49(2)42(53)59)45-24-52(36)22-34(55)46-29-12-8-26(9-13-29)28-6-5-17-43-19-28/h5-19,23-24H,20-22H2,1-4H3,(H,46,55)(H,47,54)
InChIKeyCVGYCSGXDSTNJX-UHFFFAOYSA-N
XLogP2.71
TPSA203.96 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.83
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide (CID 135163497) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide is COc1ccc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(-c4cccnc4)cc3)n(C)c2=O)cc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide?
The InChIKey is CVGYCSGXDSTNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N11O7/c1-48-37-35(39(56)50(3)41(48)58)51(23-44-37)21-33(54)47-30-14-10-27(11-15-30)31-18-25(7-16-32(31)60-4)20-53-40(57)36-38(49(2)42(53)59)45-24-52(36)22-34(55)46-29-12-8-26(9-13-29)28-6-5-17-43-19-28/h5-19,23-24H,20-22H2,1-4H3,(H,46,55)(H,47,54).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide has a molecular weight of 807.83 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[2-methoxy-5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-3-ylanilino)ethyl]purin-1-yl]methyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 135163497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).