7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H16N5+ — CID 161490335

IUPAC7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(C#Cc2ccc3[n+](c2)Cc2ccccc2-3)c2c(N)ncnc21
InChIInChI=1S/C21H16N5/c1-25-11-16(19-20(22)23-13-24-21(19)25)8-6-14-7-9-18-17-5-3-2-4-15(17)12-26(18)10-14/h2-5,7,9-11,13H,12H2,1H3,(H2,22,23,24)/q+1
InChIKeyNDFQBOBODUWKSL-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.27
Rot. Bonds

About 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 161490335) has the molecular formula C21H16N5+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID161490335
Molecular FormulaC21H16N5+
Molecular Weight338.39 g/mol
Exact Mass338.14
IUPAC Name7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(C#Cc2ccc3[n+](c2)Cc2ccccc2-3)c2c(N)ncnc21
InChIInChI=1S/C21H16N5/c1-25-11-16(19-20(22)23-13-24-21(19)25)8-6-14-7-9-18-17-5-3-2-4-15(17)12-26(18)10-14/h2-5,7,9-11,13H,12H2,1H3,(H2,22,23,24)/q+1
InChIKeyNDFQBOBODUWKSL-UHFFFAOYSA-N
XLogP2.27
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 161490335) is 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(C#Cc2ccc3[n+](c2)Cc2ccccc2-3)c2c(N)ncnc21.
What is the InChIKey of 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NDFQBOBODUWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N5/c1-25-11-16(19-20(22)23-13-24-21(19)25)8-6-14-7-9-18-17-5-3-2-4-15(17)12-26(18)10-14/h2-5,7,9-11,13H,12H2,1H3,(H2,22,23,24)/q+1.
What are the key properties of 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 338.39 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161490335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).