8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid

C45H34F2N12O4 — CID 147007068

IUPAC8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCCOC(=O)Cc1cn2c(-c3ccc4ncn(C)c4c3)c(-c3ccc(F)cc3)nc(Nc3nc4ccc(-c5c(-c6ccc(F)cc6)nc(N)c6nc(C(=O)O)cn56)cc4n3C)c2n1
InChIInChI=1S/C45H34F2N12O4/c1-4-63-35(60)19-29-20-58-39(25-9-15-30-33(17-25)56(2)22-49-30)37(24-7-13-28(47)14-8-24)54-41(43(58)50-29)55-45-52-31-16-10-26(18-34(31)57(45)3)38-36(23-5-11-27(46)12-6-23)53-40(48)42-51-32(44(61)62)21-59(38)42/h5-18,20-22H,4,19H2,1-3H3,(H2,48,53)(H,61,62)(H,52,54,55)
InChIKeyATDUUDAIRXCQMP-UHFFFAOYSA-N
MW844.84 g/mol
LogP7.62
Rot. Bonds10

About 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid

8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 147007068) has the molecular formula C45H34F2N12O4 and a molecular weight of 844.84 g/mol. Its IUPAC name is 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID147007068
Molecular FormulaC45H34F2N12O4
Molecular Weight844.84 g/mol
Exact Mass844.28
IUPAC Name8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid
SMILESCCOC(=O)Cc1cn2c(-c3ccc4ncn(C)c4c3)c(-c3ccc(F)cc3)nc(Nc3nc4ccc(-c5c(-c6ccc(F)cc6)nc(N)c6nc(C(=O)O)cn56)cc4n3C)c2n1
InChIInChI=1S/C45H34F2N12O4/c1-4-63-35(60)19-29-20-58-39(25-9-15-30-33(17-25)56(2)22-49-30)37(24-7-13-28(47)14-8-24)54-41(43(58)50-29)55-45-52-31-16-10-26(18-34(31)57(45)3)38-36(23-5-11-27(46)12-6-23)53-40(48)42-51-32(44(61)62)21-59(38)42/h5-18,20-22H,4,19H2,1-3H3,(H2,48,53)(H,61,62)(H,52,54,55)
InChIKeyATDUUDAIRXCQMP-UHFFFAOYSA-N
XLogP7.62
TPSA197.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.84
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid (CID 147007068) is 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid is CCOC(=O)Cc1cn2c(-c3ccc4ncn(C)c4c3)c(-c3ccc(F)cc3)nc(Nc3nc4ccc(-c5c(-c6ccc(F)cc6)nc(N)c6nc(C(=O)O)cn56)cc4n3C)c2n1.
What is the InChIKey of 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is ATDUUDAIRXCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F2N12O4/c1-4-63-35(60)19-29-20-58-39(25-9-15-30-33(17-25)56(2)22-49-30)37(24-7-13-28(47)14-8-24)54-41(43(58)50-29)55-45-52-31-16-10-26(18-34(31)57(45)3)38-36(23-5-11-27(46)12-6-23)53-40(48)42-51-32(44(61)62)21-59(38)42/h5-18,20-22H,4,19H2,1-3H3,(H2,48,53)(H,61,62)(H,52,54,55).
What are the key properties of 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid?
8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 844.84 g/mol, XLogP of 7.62, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 147007068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).