2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide

C38H32N12O6S — CID 135163496

IUPAC2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cc5)n(C)c4=O)c3)nc2)n(C)c1=O
InChIInChI=1S/C38H32N12O6S/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)19-29(52)44-26-11-12-27(40-16-26)24-6-4-5-22(15-24)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)18-28(51)43-25-9-7-23(8-10-25)34-39-13-14-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52)
InChIKeyIWHNCNBRTNHNMC-UHFFFAOYSA-N
MW784.82 g/mol
LogP2.15
Rot. Bonds10

About 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide

2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide (PubChem CID 135163496) has the molecular formula C38H32N12O6S and a molecular weight of 784.82 g/mol. Its IUPAC name is 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
PubChem CID135163496
Molecular FormulaC38H32N12O6S
Molecular Weight784.82 g/mol
Exact Mass784.23
IUPAC Name2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cc5)n(C)c4=O)c3)nc2)n(C)c1=O
InChIInChI=1S/C38H32N12O6S/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)19-29(52)44-26-11-12-27(40-16-26)24-6-4-5-22(15-24)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)18-28(51)43-25-9-7-23(8-10-25)34-39-13-14-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52)
InChIKeyIWHNCNBRTNHNMC-UHFFFAOYSA-N
XLogP2.15
TPSA207.62 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide (CID 135163496) is 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccc(Cn4c(=O)c5c(ncn5CC(=O)Nc5ccc(-c6nccs6)cc5)n(C)c4=O)c3)nc2)n(C)c1=O.
What is the InChIKey of 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
The InChIKey is IWHNCNBRTNHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N12O6S/c1-45-32-30(35(53)47(3)37(45)55)48(20-41-32)19-29(52)44-26-11-12-27(40-16-26)24-6-4-5-22(15-24)17-50-36(54)31-33(46(2)38(50)56)42-21-49(31)18-28(51)43-25-9-7-23(8-10-25)34-39-13-14-57-34/h4-16,20-21H,17-19H2,1-3H3,(H,43,51)(H,44,52).
What are the key properties of 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide has a molecular weight of 784.82 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-pyridinyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 135163496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).