3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

C16H17N5O2 — CID 70660800

IUPAC3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2[nH]c(C(=O)O)cc2nc1-c1cccnc1
InChIInChI=1S/C16H17N5O2/c1-9(2)21(3)15-13(10-5-4-6-17-8-10)18-11-7-12(16(22)23)19-14(11)20-15/h4-9H,1-3H3,(H,19,20)(H,22,23)
InChIKeyZHSYVSXBCOTTDE-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.56
Rot. Bonds4

About 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 70660800) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
PubChem CID70660800
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2[nH]c(C(=O)O)cc2nc1-c1cccnc1
InChIInChI=1S/C16H17N5O2/c1-9(2)21(3)15-13(10-5-4-6-17-8-10)18-11-7-12(16(22)23)19-14(11)20-15/h4-9H,1-3H3,(H,19,20)(H,22,23)
InChIKeyZHSYVSXBCOTTDE-UHFFFAOYSA-N
XLogP2.56
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (CID 70660800) is 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2[nH]c(C(=O)O)cc2nc1-c1cccnc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is ZHSYVSXBCOTTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9(2)21(3)15-13(10-5-4-6-17-8-10)18-11-7-12(16(22)23)19-14(11)20-15/h4-9H,1-3H3,(H,19,20)(H,22,23).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 311.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70660800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).