methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid

C32H28N14O3 — CID 157316744

IUPACmethanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid
SMILESCN.CNC(=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.O=C(O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C16H13N7O.C15H10N6O2.CH5N/c1-17-16(24)13-8-19-14-15(20-13)23(22-21-14)9-10-4-5-12-11(7-10)3-2-6-18-12;22-15(23)12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-2/h2-8H,9H2,1H3,(H,17,24);1-7H,8H2,(H,22,23);2H2,1H3
InChIKeyBDRKWYHXRJEOCD-UHFFFAOYSA-N
MW656.67 g/mol
LogP2.27
Rot. Bonds6

About methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid

methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid (PubChem CID 157316744) has the molecular formula C32H28N14O3 and a molecular weight of 656.67 g/mol. Its IUPAC name is methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Namemethanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid
PubChem CID157316744
Molecular FormulaC32H28N14O3
Molecular Weight656.67 g/mol
Exact Mass656.25
IUPAC Namemethanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid
SMILESCN.CNC(=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.O=C(O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=1S/C16H13N7O.C15H10N6O2.CH5N/c1-17-16(24)13-8-19-14-15(20-13)23(22-21-14)9-10-4-5-12-11(7-10)3-2-6-18-12;22-15(23)12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-2/h2-8H,9H2,1H3,(H,17,24);1-7H,8H2,(H,22,23);2H2,1H3
InChIKeyBDRKWYHXRJEOCD-UHFFFAOYSA-N
XLogP2.27
TPSA231.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid?
The IUPAC name of methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid (CID 157316744) is methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid.
What is the SMILES notation for methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid?
The canonical SMILES for methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid is CN.CNC(=O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.O=C(O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.
What is the InChIKey of methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid?
The InChIKey is BDRKWYHXRJEOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O.C15H10N6O2.CH5N/c1-17-16(24)13-8-19-14-15(20-13)23(22-21-14)9-10-4-5-12-11(7-10)3-2-6-18-12;22-15(23)12-7-17-13-14(18-12)21(20-19-13)8-9-3-4-11-10(6-9)2-1-5-16-11;1-2/h2-8H,9H2,1H3,(H,17,24);1-7H,8H2,(H,22,23);2H2,1H3.
What are the key properties of methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid?
methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid has a molecular weight of 656.67 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;N-methyl-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxamide;3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazine-5-carboxylic acid is sourced from PubChem (CID 157316744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).