3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine

C43H51N19O3 — CID 159683945

IUPAC3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine
SMILESCN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N.CN1CCC[C@H]1CN.Cn1cnc2ccc(-c3nc(C(=O)O)c(N)nc3-n3nccn3)cc21
InChIInChI=1S/C22H25N9O.C15H12N8O2.C6H14N2/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16;1-22-7-17-9-3-2-8(6-10(9)22)11-14(23-18-4-5-19-23)21-13(16)12(20-11)15(24)25;1-8-4-2-3-6(8)5-7/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28);2-7H,1H3,(H2,16,21)(H,24,25);6H,2-5,7H2,1H3/t15-;;6-/m0.0/s1
InChIKeyMVNYCKYEGFFRFE-GPVZQKFCSA-N
MW882.01 g/mol
LogP3.18
Rot. Bonds10

About 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine

3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine (PubChem CID 159683945) has the molecular formula C43H51N19O3 and a molecular weight of 882.01 g/mol. Its IUPAC name is 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine
PubChem CID159683945
Molecular FormulaC43H51N19O3
Molecular Weight882.01 g/mol
Exact Mass881.44
IUPAC Name3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine
SMILESCN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N.CN1CCC[C@H]1CN.Cn1cnc2ccc(-c3nc(C(=O)O)c(N)nc3-n3nccn3)cc21
InChIInChI=1S/C22H25N9O.C15H12N8O2.C6H14N2/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16;1-22-7-17-9-3-2-8(6-10(9)22)11-14(23-18-4-5-19-23)21-13(16)12(20-11)15(24)25;1-8-4-2-3-6(8)5-7/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28);2-7H,1H3,(H2,16,21)(H,24,25);6H,2-5,7H2,1H3/t15-;;6-/m0.0/s1
InChIKeyMVNYCKYEGFFRFE-GPVZQKFCSA-N
XLogP3.18
TPSA287.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine with MolForge

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Related Compounds

3-Amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid
CID 146380592
3-amino-6-(3-methylbenzimidazol-5-yl)-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;methyl 3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carboxylate;[(2R)-1-methylpyrrolidin-2-yl]methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 157092984
3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-1-one;methyl 3-amino-6-chloro-5-(triazol-2-yl)pyrazine-2-carboxylate;[(2R)-1-methylpyrrolidin-2-yl]methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 158876906
1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-1-one
CID 158876907
3-amino-6-(3-methylbenzimidazol-5-yl)-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;[(2S)-1-methylpyrrolidin-2-yl]methanamine
CID 159608720
1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one
CID 159683946
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(5-fluorobenzimidazol-1-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(6-fluorobenzimidazol-1-yl)-1-methylpyrazole-4-carboxamide;3-(5-fluorobenzimidazol-1-yl)-1-methylpyrazole-4-carboxylic acid;3-(6-fluorobenzimidazol-1-yl)-1-methylpyrazole-4-carboxylic acid
CID 161529296
1-[3-Amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-(1-methylpyrrolidin-2-yl)propan-1-one
CID 162217351

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The IUPAC name of 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine (CID 159683945) is 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The canonical SMILES for 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine is CN1CCC[C@H]1CCC(=O)c1nc(-c2ccc3ncn(C)c3c2)c(-n2nccn2)nc1N.CN1CCC[C@H]1CN.Cn1cnc2ccc(-c3nc(C(=O)O)c(N)nc3-n3nccn3)cc21.
What is the InChIKey of 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The InChIKey is MVNYCKYEGFFRFE-GPVZQKFCSA-N. The full InChI is InChI=1S/C22H25N9O.C15H12N8O2.C6H14N2/c1-29-11-3-4-15(29)6-8-18(32)20-21(23)28-22(31-25-9-10-26-31)19(27-20)14-5-7-16-17(12-14)30(2)13-24-16;1-22-7-17-9-3-2-8(6-10(9)22)11-14(23-18-4-5-19-23)21-13(16)12(20-11)15(24)25;1-8-4-2-3-6(8)5-7/h5,7,9-10,12-13,15H,3-4,6,8,11H2,1-2H3,(H2,23,28);2-7H,1H3,(H2,16,21)(H,24,25);6H,2-5,7H2,1H3/t15-;;6-/m0.0/s1.
What are the key properties of 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine?
3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine has a molecular weight of 882.01 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazine-2-carboxylic acid;1-[3-amino-6-(3-methylbenzimidazol-5-yl)-5-(triazol-2-yl)pyrazin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-1-one;[(2S)-1-methylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 159683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).