2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide

C35H35N15O6S — CID 123589483

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cn5)n(C)c4=O)CC3)cn2)n(C)c1=O
InChIInChI=1S/C35H35N15O6S/c1-43-29-27(32(53)45(3)34(43)55)48(18-39-29)16-25(51)42-24-7-5-22(15-38-24)47-11-9-46(10-12-47)20-50-33(54)28-30(44(2)35(50)56)40-19-49(28)17-26(52)41-23-6-4-21(14-37-23)31-36-8-13-57-31/h4-8,13-15,18-19H,9-12,16-17,20H2,1-3H3,(H,37,41,52)(H,38,42,51)
InChIKeyZOWLZYSPNLJAIQ-UHFFFAOYSA-N
MW793.83 g/mol
LogP-0.39
Rot. Bonds10

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 123589483) has the molecular formula C35H35N15O6S and a molecular weight of 793.83 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID123589483
Molecular FormulaC35H35N15O6S
Molecular Weight793.83 g/mol
Exact Mass793.26
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cn5)n(C)c4=O)CC3)cn2)n(C)c1=O
InChIInChI=1S/C35H35N15O6S/c1-43-29-27(32(53)45(3)34(43)55)48(18-39-29)16-25(51)42-24-7-5-22(15-38-24)47-11-9-46(10-12-47)20-50-33(54)28-30(44(2)35(50)56)40-19-49(28)17-26(52)41-23-6-4-21(14-37-23)31-36-8-13-57-31/h4-8,13-15,18-19H,9-12,16-17,20H2,1-3H3,(H,37,41,52)(H,38,42,51)
InChIKeyZOWLZYSPNLJAIQ-UHFFFAOYSA-N
XLogP-0.39
TPSA226.99 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]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-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide (CID 123589483) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cn5)n(C)c4=O)CC3)cn2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ZOWLZYSPNLJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N15O6S/c1-43-29-27(32(53)45(3)34(43)55)48(18-39-29)16-25(51)42-24-7-5-22(15-38-24)47-11-9-46(10-12-47)20-50-33(54)28-30(44(2)35(50)56)40-19-49(28)17-26(52)41-23-6-4-21(14-37-23)31-36-8-13-57-31/h4-8,13-15,18-19H,9-12,16-17,20H2,1-3H3,(H,37,41,52)(H,38,42,51).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 793.83 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123589483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).