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

C37H33N13O6S2 — CID 142385468

IUPAC2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(-c2ncc(Cn3c(=O)c4c(ncn4C(C)C(=O)Nc4ccc(-c5nccs5)cc4)n(C)c3=O)s2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C37H33N13O6S2/c1-19(30(51)43-23-9-6-21(7-10-23)32-38-12-13-57-32)50-18-42-29-27(50)35(54)48(37(56)46(29)4)16-24-15-40-33(58-24)22-8-11-25(39-14-22)44-31(52)20(2)49-17-41-28-26(49)34(53)47(5)36(55)45(28)3/h6-15,17-20H,16H2,1-5H3,(H,43,51)(H,39,44,52)
InChIKeyNHMGROHDNSSKEZ-UHFFFAOYSA-N
MW819.89 g/mol
LogP2.73
Rot. Bonds10

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

2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide (PubChem CID 142385468) has the molecular formula C37H33N13O6S2 and a molecular weight of 819.89 g/mol. Its IUPAC name is 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
PubChem CID142385468
Molecular FormulaC37H33N13O6S2
Molecular Weight819.89 g/mol
Exact Mass819.21
IUPAC Name2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(-c2ncc(Cn3c(=O)c4c(ncn4C(C)C(=O)Nc4ccc(-c5nccs5)cc4)n(C)c3=O)s2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C37H33N13O6S2/c1-19(30(51)43-23-9-6-21(7-10-23)32-38-12-13-57-32)50-18-42-29-27(50)35(54)48(37(56)46(29)4)16-24-15-40-33(58-24)22-8-11-25(39-14-22)44-31(52)20(2)49-17-41-28-26(49)34(53)47(5)36(55)45(28)3/h6-15,17-20H,16H2,1-5H3,(H,43,51)(H,39,44,52)
InChIKeyNHMGROHDNSSKEZ-UHFFFAOYSA-N
XLogP2.73
TPSA220.51 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.89
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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

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Related Compounds

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
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3-methyl-8-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-7-(1,3-thiazol-5-ylmethyl)purine-2,6-dione
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CID 141750310
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]propyl]purine-2,6-dione
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CID 1017396
2,4-dimethyl-1,3-dioxo-N-[4-(1,3-thiazol-2-yl)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrrole-8-carboxamide
CID 137661947
US9670204, 27 N-(1-(2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetoyl)pyrrolidin-3-yl)acetamide
CID 78427904
N-benzyl-N-methyl-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
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CID 134205584
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CID 134205585

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The IUPAC name of 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide (CID 142385468) is 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide is CC(C(=O)Nc1ccc(-c2ncc(Cn3c(=O)c4c(ncn4C(C)C(=O)Nc4ccc(-c5nccs5)cc4)n(C)c3=O)s2)cn1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
The InChIKey is NHMGROHDNSSKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N13O6S2/c1-19(30(51)43-23-9-6-21(7-10-23)32-38-12-13-57-32)50-18-42-29-27(50)35(54)48(37(56)46(29)4)16-24-15-40-33(58-24)22-8-11-25(39-14-22)44-31(52)20(2)49-17-41-28-26(49)34(53)47(5)36(55)45(28)3/h6-15,17-20H,16H2,1-5H3,(H,43,51)(H,39,44,52).
What are the key properties of 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide?
2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide has a molecular weight of 819.89 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoylamino]-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 142385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).