2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde

C18H15N5OS2 — CID 134574579

IUPAC2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
SMILESCSN(C)c1cc(C=O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C18H15N5OS2/c1-22(25-2)17-9-12(11-24)8-15(20-17)13-10-19-23-6-5-14(21-18(13)23)16-4-3-7-26-16/h3-11H,1-2H3
InChIKeyQETNILDLVQOPKK-UHFFFAOYSA-N
MW381.49 g/mol
LogP4.05
Rot. Bonds5

About 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde

2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde (PubChem CID 134574579) has the molecular formula C18H15N5OS2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
PubChem CID134574579
Molecular FormulaC18H15N5OS2
Molecular Weight381.49 g/mol
Exact Mass381.07
IUPAC Name2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
SMILESCSN(C)c1cc(C=O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C18H15N5OS2/c1-22(25-2)17-9-12(11-24)8-15(20-17)13-10-19-23-6-5-14(21-18(13)23)16-4-3-7-26-16/h3-11H,1-2H3
InChIKeyQETNILDLVQOPKK-UHFFFAOYSA-N
XLogP4.05
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxoimidazolidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 134574413
9-methyl-3,9-diazabicyclo[4.2.1]nonane;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde
CID 142366057
2-amino-3-(1-oxopropan-2-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134564863
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539764
N-[(2S)-2-(diethylamino)propyl]-2-(methylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134540119
N-[2-(diethylamino)propyl]-2-(ethylsulfanylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134574408
3-[4-ethenyl-6-(2-ethyl-2-prop-2-enylazetidin-1-yl)-2-pyridinyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 134574548
N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide
CID 157404362
N-[(2S)-2-(diethylamino)propyl]-2-(2-methoxyethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539892
N-[2-(diethylamino)propyl]-2-(ethylsulfonylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539928
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539713
(4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 158109927

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The IUPAC name of 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde (CID 134574579) is 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde is CSN(C)c1cc(C=O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
The InChIKey is QETNILDLVQOPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS2/c1-22(25-2)17-9-12(11-24)8-15(20-17)13-10-19-23-6-5-14(21-18(13)23)16-4-3-7-26-16/h3-11H,1-2H3.
What are the key properties of 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde?
2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde has a molecular weight of 381.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfanyl)amino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carbaldehyde is sourced from PubChem (CID 134574579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).