5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C18H24N6O2 — CID 56706449

IUPAC5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N(C)Cc1cnc(NC)nc1)C2
InChIInChI=1S/C18H24N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,25,26)(H,19,20,21)
InChIKeyJUXDCPMZLIIXLU-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.59
Rot. Bonds7

About 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56706449) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56706449
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N(C)Cc1cnc(NC)nc1)C2
InChIInChI=1S/C18H24N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,25,26)(H,19,20,21)
InChIKeyJUXDCPMZLIIXLU-UHFFFAOYSA-N
XLogP1.59
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56706449) is 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CCC(N(C)Cc1cnc(NC)nc1)C2.
What is the InChIKey of 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is JUXDCPMZLIIXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-7-24-15-6-5-13(8-14(15)16(22-24)17(25)26)23(3)11-12-9-20-18(19-2)21-10-12/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,25,26)(H,19,20,21).
What are the key properties of 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56706449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).