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

C40H34N12O6 — CID 123562162

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ccccn6)cc5)n(C)c4=O)c3)cc2)n(C)c1=O
InChIInChI=1S/C40H34N12O6/c1-47-35-33(37(55)49(3)39(47)57)50(22-43-35)20-31(53)45-28-11-7-25(8-12-28)27-16-24(17-41-18-27)19-52-38(56)34-36(48(2)40(52)58)44-23-51(34)21-32(54)46-29-13-9-26(10-14-29)30-6-4-5-15-42-30/h4-18,22-23H,19-21H2,1-3H3,(H,45,53)(H,46,54)
InChIKeyMWMRRXNLJOLEKA-UHFFFAOYSA-N
MW778.79 g/mol
LogP2.09
Rot. Bonds10

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide (PubChem CID 123562162) has the molecular formula C40H34N12O6 and a molecular weight of 778.79 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide
PubChem CID123562162
Molecular FormulaC40H34N12O6
Molecular Weight778.79 g/mol
Exact Mass778.27
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ccccn6)cc5)n(C)c4=O)c3)cc2)n(C)c1=O
InChIInChI=1S/C40H34N12O6/c1-47-35-33(37(55)49(3)39(47)57)50(22-43-35)20-31(53)45-28-11-7-25(8-12-28)27-16-24(17-41-18-27)19-52-38(56)34-36(48(2)40(52)58)44-23-51(34)21-32(54)46-29-13-9-26(10-14-29)30-6-4-5-15-42-30/h4-18,22-23H,19-21H2,1-3H3,(H,45,53)(H,46,54)
InChIKeyMWMRRXNLJOLEKA-UHFFFAOYSA-N
XLogP2.09
TPSA207.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.79
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Related Compounds

1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
CID 121280694
Vevorisertib
CID 71138858
NX-2127
CID 146559796
NX-5948
CID 156464216
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Psb-KD107
CID 44437220
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid (2-phenyl-imidazo[1,2-a]pyrimidin-7-yl)-amide
CID 53468024
N-(6-fluoro-2-pyridinyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 67140847
N-phenyl-6-(pyrid-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 68779277
8-((3-(1H-Imidazol-1-YL)PR)amino)3-ME-7-(1-PH-ET)3,7-dihydro-1H-purine-2,6-dione
CID 645860

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide (CID 123562162) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ccccn6)cc5)n(C)c4=O)c3)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide?
The InChIKey is MWMRRXNLJOLEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N12O6/c1-47-35-33(37(55)49(3)39(47)57)50(22-43-35)20-31(53)45-28-11-7-25(8-12-28)27-16-24(17-41-18-27)19-52-38(56)34-36(48(2)40(52)58)44-23-51(34)21-32(54)46-29-13-9-26(10-14-29)30-6-4-5-15-42-30/h4-18,22-23H,19-21H2,1-3H3,(H,45,53)(H,46,54).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide has a molecular weight of 778.79 g/mol, XLogP of 2.09, 10 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-[5-[[3-methyl-2,6-dioxo-7-[2-oxo-2-(4-pyridin-2-ylanilino)ethyl]purin-1-yl]methyl]-3-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 123562162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).