methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate

C23H23N7O3 — CID 171063492

IUPACmethyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(NC(C)=O)cc2)c(C(=O)OC)nc1-c1cccc2c1ncn2C
InChIInChI=1S/C23H23N7O3/c1-13(31)26-14-8-10-15(11-9-14)27-22-20(23(32)33-4)28-19(21(24-2)29-22)16-6-5-7-17-18(16)25-12-30(17)3/h5-12H,1-4H3,(H,26,31)(H2,24,27,29)
InChIKeyKKDXACYIVQKDMP-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate

methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate (PubChem CID 171063492) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
PubChem CID171063492
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
SMILESCNc1nc(Nc2ccc(NC(C)=O)cc2)c(C(=O)OC)nc1-c1cccc2c1ncn2C
InChIInChI=1S/C23H23N7O3/c1-13(31)26-14-8-10-15(11-9-14)27-22-20(23(32)33-4)28-19(21(24-2)29-22)16-6-5-7-17-18(16)25-12-30(17)3/h5-12H,1-4H3,(H,26,31)(H2,24,27,29)
InChIKeyKKDXACYIVQKDMP-UHFFFAOYSA-N
XLogP3.56
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 166484830
methyl 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(2-methyl-4-pyridinyl)amino]pyrazine-2-carboxylate
CID 166484906
methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063476
3-[4-[2-methoxyethyl(methyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylic acid
CID 175533935
methyl 5-methyl-6-(1-methylbenzimidazol-4-yl)-3-(morpholin-2-ylamino)pyrazine-2-carboxylate
CID 175533860
methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 166484893
3-(1,3-dihydro-2-benzothiophen-5-ylamino)-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
CID 166485026
methyl 5-methoxy-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-(4-piperidin-4-yloxyanilino)pyrazine-2-carboxylate
CID 166485071
methyl 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[5-methyl-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]amino]pyrazine-2-carboxylate
CID 166484925
5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(2-methyl-4-pyridinyl)amino]pyrazine-2-carboxamide
CID 166484714
6-(7-chloro-1-methylbenzimidazol-4-yl)-5-(methylamino)-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 166484712
N-[4-[[3-(2-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]acetamide
CID 126472336

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate (CID 171063492) is methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate is CNc1nc(Nc2ccc(NC(C)=O)cc2)c(C(=O)OC)nc1-c1cccc2c1ncn2C.
What is the InChIKey of methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The InChIKey is KKDXACYIVQKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-13(31)26-14-8-10-15(11-9-14)27-22-20(23(32)33-4)28-19(21(24-2)29-22)16-6-5-7-17-18(16)25-12-30(17)3/h5-12H,1-4H3,(H,26,31)(H2,24,27,29).
What are the key properties of methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 171063492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).