2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide

C38H32N14O6 — CID 135163505

IUPAC2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncccn6)cc5)n(C)c4=O)cn3)cn2)n(C)c1=O
InChIInChI=1S/C38H32N14O6/c1-47-33-30(35(55)49(3)37(47)57)50(20-43-33)19-29(54)46-27-12-8-24(16-42-27)26-11-5-22(15-41-26)17-52-36(56)31-34(48(2)38(52)58)44-21-51(31)18-28(53)45-25-9-6-23(7-10-25)32-39-13-4-14-40-32/h4-16,20-21H,17-19H2,1-3H3,(H,45,53)(H,42,46,54)
InChIKeyHICAAVNHVWDEGO-UHFFFAOYSA-N
MW780.77 g/mol
LogP0.88
Rot. Bonds10

About 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide

2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide (PubChem CID 135163505) has the molecular formula C38H32N14O6 and a molecular weight of 780.77 g/mol. Its IUPAC name is 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide
PubChem CID135163505
Molecular FormulaC38H32N14O6
Molecular Weight780.77 g/mol
Exact Mass780.26
IUPAC Name2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncccn6)cc5)n(C)c4=O)cn3)cn2)n(C)c1=O
InChIInChI=1S/C38H32N14O6/c1-47-33-30(35(55)49(3)37(47)57)50(20-43-33)19-29(54)46-27-12-8-24(16-42-27)26-11-5-22(15-41-26)17-52-36(56)31-34(48(2)38(52)58)44-21-51(31)18-28(53)45-25-9-6-23(7-10-25)32-39-13-4-14-40-32/h4-16,20-21H,17-19H2,1-3H3,(H,45,53)(H,42,46,54)
InChIKeyHICAAVNHVWDEGO-UHFFFAOYSA-N
XLogP0.88
TPSA233.40 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide?
The IUPAC name of 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide (CID 135163505) is 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide?
The canonical SMILES for 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6ncccn6)cc5)n(C)c4=O)cn3)cn2)n(C)c1=O.
What is the InChIKey of 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide?
The InChIKey is HICAAVNHVWDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N14O6/c1-47-33-30(35(55)49(3)37(47)57)50(20-43-33)19-29(54)46-27-12-8-24(16-42-27)26-11-5-22(15-41-26)17-52-36(56)31-34(48(2)38(52)58)44-21-51(31)18-28(53)45-25-9-6-23(7-10-25)32-39-13-4-14-40-32/h4-16,20-21H,17-19H2,1-3H3,(H,45,53)(H,42,46,54).
What are the key properties of 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide?
2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide has a molecular weight of 780.77 g/mol, XLogP of 0.88, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-pyridinyl]-3-pyridinyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-(4-pyrimidin-2-ylphenyl)acetamide is sourced from PubChem (CID 135163505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).