bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine

C62H76IN11O11 — CID 158466127

IUPACbis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3C)cc(OC)c1OC
InChIInChI=1S/2C23H30N4O4.C16H16IN3O3/c2*1-23(7-6-8-27(2)13-23)21(28)15-11-24-22-19(15)26-16(12-25-22)14-9-17(29-3)20(31-5)18(10-14)30-4;1-20-8-10(17)14-16(20)18-7-11(19-14)9-5-12(21-2)15(23-4)13(6-9)22-3/h2*9-12,21,28H,6-8,13H2,1-5H3,(H,24,25);5-8H,1-4H3
InChIKeyHFTRCFQONIRMBP-UHFFFAOYSA-N
MW1278.26 g/mol
LogP10.10
Rot. Bonds16

About bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine

bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine (PubChem CID 158466127) has the molecular formula C62H76IN11O11 and a molecular weight of 1278.26 g/mol. Its IUPAC name is bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Namebis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine
PubChem CID158466127
Molecular FormulaC62H76IN11O11
Molecular Weight1278.26 g/mol
Exact Mass1277.48
IUPAC Namebis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3C)cc(OC)c1OC
InChIInChI=1S/2C23H30N4O4.C16H16IN3O3/c2*1-23(7-6-8-27(2)13-23)21(28)15-11-24-22-19(15)26-16(12-25-22)14-9-17(29-3)20(31-5)18(10-14)30-4;1-20-8-10(17)14-16(20)18-7-11(19-14)9-5-12(21-2)15(23-4)13(6-9)22-3/h2*9-12,21,28H,6-8,13H2,1-5H3,(H,24,25);5-8H,1-4H3
InChIKeyHFTRCFQONIRMBP-UHFFFAOYSA-N
XLogP10.10
TPSA243.86 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.26
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine with MolForge

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Related Compounds

[(2S,6R)-4-(pyridin-4-ylmethyl)-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methanol
CID 49786863
US11274108, Example 1-91
CID 137404878
US11274108, Example 1-90
CID 137404903
US11274108, Example 1-221
CID 137405214
[(2S,6R)-6-[6-(pyridin-4-ylmethylamino)purin-9-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
CID 49778748
[3-[2-[(2,4-Dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol;[2-(4-fluorophenyl)-3-[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol;[2-(4-fluorophenyl)-3-[2-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol;[2-(4-fluorophenyl)-3-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 158342539
(1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
CID 59540522
(1-methyl-cyclohexyl)-[2-(3,4,5-trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methanol
CID 59540707
2-{Hydroxy-[2-(3,4,5-trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methyl}-2-methyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 59541026
(4-methyl-tetrahydro-thiopyran-4-yl)-[2-(3,4,5-trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methanol
CID 67343380
3-{Hydroxy-[2-(3,4,5-trimethoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-methyl}-3-methyl-piperidine-1-carboxylic acid tert-butyl ester
CID 67345523
7-[1-(4-methylpiperidin-4-yl)ethenyl]-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 68267990

Frequently Asked Questions

What is the IUPAC name of bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine?
The IUPAC name of bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine (CID 158466127) is bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine?
The canonical SMILES for bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine is COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN(C)C4)c3n2)cc(OC)c1OC.COc1cc(-c2cnc3c(n2)c(I)cn3C)cc(OC)c1OC.
What is the InChIKey of bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine?
The InChIKey is HFTRCFQONIRMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N4O4.C16H16IN3O3/c2*1-23(7-6-8-27(2)13-23)21(28)15-11-24-22-19(15)26-16(12-25-22)14-9-17(29-3)20(31-5)18(10-14)30-4;1-20-8-10(17)14-16(20)18-7-11(19-14)9-5-12(21-2)15(23-4)13(6-9)22-3/h2*9-12,21,28H,6-8,13H2,1-5H3,(H,24,25);5-8H,1-4H3.
What are the key properties of bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine?
bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine has a molecular weight of 1278.26 g/mol, XLogP of 10.10, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1,3-dimethylpiperidin-3-yl)-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol);7-iodo-5-methyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 158466127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).