methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate

C33H26N16O4 — CID 131975113

IUPACmethyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)[nH]c3c(Nc4cc(-c5nc(N)c6[nH]c(=O)n(Cc7cn8ccccc8n7)c6n5)[nH]n4)nc(-c4ccn[nH]4)nc32)c1
InChIInChI=1S/C33H26N16O4/c1-53-31(50)17-6-4-5-16(11-17)13-48-30-24(39-33(48)52)28(41-26(42-30)19-8-9-35-44-19)37-21-12-20(45-46-21)27-40-25(34)23-29(43-27)49(32(51)38-23)15-18-14-47-10-3-2-7-22(47)36-18/h2-12,14H,13,15H2,1H3,(H,35,44)(H,38,51)(H,39,52)(H2,34,40,43)(H2,37,41,42,45,46)
InChIKeyCBOKAUDDMQDCLV-UHFFFAOYSA-N
MW710.68 g/mol
LogP2.19
Rot. Bonds9

About methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate

methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate (PubChem CID 131975113) has the molecular formula C33H26N16O4 and a molecular weight of 710.68 g/mol. Its IUPAC name is methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate
PubChem CID131975113
Molecular FormulaC33H26N16O4
Molecular Weight710.68 g/mol
Exact Mass710.23
IUPAC Namemethyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(=O)[nH]c3c(Nc4cc(-c5nc(N)c6[nH]c(=O)n(Cc7cn8ccccc8n7)c6n5)[nH]n4)nc(-c4ccn[nH]4)nc32)c1
InChIInChI=1S/C33H26N16O4/c1-53-31(50)17-6-4-5-16(11-17)13-48-30-24(39-33(48)52)28(41-26(42-30)19-8-9-35-44-19)37-21-12-20(45-46-21)27-40-25(34)23-29(43-27)49(32(51)38-23)15-18-14-47-10-3-2-7-22(47)36-18/h2-12,14H,13,15H2,1H3,(H,35,44)(H,38,51)(H,39,52)(H2,34,40,43)(H2,37,41,42,45,46)
InChIKeyCBOKAUDDMQDCLV-UHFFFAOYSA-N
XLogP2.19
TPSA266.15 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate (CID 131975113) is methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate is COC(=O)c1cccc(Cn2c(=O)[nH]c3c(Nc4cc(-c5nc(N)c6[nH]c(=O)n(Cc7cn8ccccc8n7)c6n5)[nH]n4)nc(-c4ccn[nH]4)nc32)c1.
What is the InChIKey of methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate?
The InChIKey is CBOKAUDDMQDCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N16O4/c1-53-31(50)17-6-4-5-16(11-17)13-48-30-24(39-33(48)52)28(41-26(42-30)19-8-9-35-44-19)37-21-12-20(45-46-21)27-40-25(34)23-29(43-27)49(32(51)38-23)15-18-14-47-10-3-2-7-22(47)36-18/h2-12,14H,13,15H2,1H3,(H,35,44)(H,38,51)(H,39,52)(H2,34,40,43)(H2,37,41,42,45,46).
What are the key properties of methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate?
methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate has a molecular weight of 710.68 g/mol, XLogP of 2.19, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[[5-[6-amino-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-8-oxo-7H-purin-2-yl]-1H-pyrazol-3-yl]amino]-8-oxo-2-(1H-pyrazol-5-yl)-7H-purin-9-yl]methyl]benzoate is sourced from PubChem (CID 131975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).