2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide

C38H32N12O7 — CID 135163499

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncco6)cc5)n(C)c4=O)ccn3)cc2)n(C)c1=O
InChIInChI=1S/C38H32N12O7/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)18-28(51)43-25-8-4-23(5-9-25)27-16-22(12-13-39-27)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)19-29(52)44-26-10-6-24(7-11-26)34-40-14-15-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52)
InChIKeyIRELEXLUQXIXEY-UHFFFAOYSA-N
MW768.75 g/mol
LogP1.69
Rot. Bonds10

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide (PubChem CID 135163499) has the molecular formula C38H32N12O7 and a molecular weight of 768.75 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide
PubChem CID135163499
Molecular FormulaC38H32N12O7
Molecular Weight768.75 g/mol
Exact Mass768.25
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncco6)cc5)n(C)c4=O)ccn3)cc2)n(C)c1=O
InChIInChI=1S/C38H32N12O7/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)18-28(51)43-25-8-4-23(5-9-25)27-16-22(12-13-39-27)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)19-29(52)44-26-10-6-24(7-11-26)34-40-14-15-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52)
InChIKeyIRELEXLUQXIXEY-UHFFFAOYSA-N
XLogP1.69
TPSA220.76 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.75
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]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-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide (CID 135163499) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncco6)cc5)n(C)c4=O)ccn3)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide?
The InChIKey is IRELEXLUQXIXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N12O7/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)18-28(51)43-25-8-4-23(5-9-25)27-16-22(12-13-39-27)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)19-29(52)44-26-10-6-24(7-11-26)34-40-14-15-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide has a molecular weight of 768.75 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[4-[[3-methyl-7-[2-[4-(1,3-oxazol-2-yl)anilino]-2-oxoethyl]-2,6-dioxopurin-1-yl]methyl]-2-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 135163499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).