6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H19N5O2 — CID 156869529

IUPAC6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2ncc(C#CC3CC3)nc21
InChIInChI=1S/C20H19N5O2/c1-10-3-8-14(26)11(2)17(10)25-18(21)15(19(22)27)16-20(25)24-13(9-23-16)7-6-12-4-5-12/h3,8-9,12,26H,4-5,21H2,1-2H3,(H2,22,27)
InChIKeyMRJHLXVGKQDOBE-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.19
Rot. Bonds2

About 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 156869529) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID156869529
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2ncc(C#CC3CC3)nc21
InChIInChI=1S/C20H19N5O2/c1-10-3-8-14(26)11(2)17(10)25-18(21)15(19(22)27)16-20(25)24-13(9-23-16)7-6-12-4-5-12/h3,8-9,12,26H,4-5,21H2,1-2H3,(H2,22,27)
InChIKeyMRJHLXVGKQDOBE-UHFFFAOYSA-N
XLogP2.19
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 156869529) is 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2ncc(C#CC3CC3)nc21.
What is the InChIKey of 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MRJHLXVGKQDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-10-3-8-14(26)11(2)17(10)25-18(21)15(19(22)27)16-20(25)24-13(9-23-16)7-6-12-4-5-12/h3,8-9,12,26H,4-5,21H2,1-2H3,(H2,22,27).
What are the key properties of 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2-cyclopropylethynyl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 156869529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).