2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide

C15H14Cl2N6OS — CID 122289978

IUPAC2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide
SMILESCc1nc(NCCNC(=O)c2cc(Cl)sc2Cl)cc(-n2cccn2)n1
InChIInChI=1S/C15H14Cl2N6OS/c1-9-21-12(8-13(22-9)23-6-2-3-20-23)18-4-5-19-15(24)10-7-11(16)25-14(10)17/h2-3,6-8H,4-5H2,1H3,(H,19,24)(H,18,21,22)
InChIKeyUPFYJFJNPJVQMH-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.18
Rot. Bonds6

About 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide (PubChem CID 122289978) has the molecular formula C15H14Cl2N6OS and a molecular weight of 397.29 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide
PubChem CID122289978
Molecular FormulaC15H14Cl2N6OS
Molecular Weight397.29 g/mol
Exact Mass396.03
IUPAC Name2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide
SMILESCc1nc(NCCNC(=O)c2cc(Cl)sc2Cl)cc(-n2cccn2)n1
InChIInChI=1S/C15H14Cl2N6OS/c1-9-21-12(8-13(22-9)23-6-2-3-20-23)18-4-5-19-15(24)10-7-11(16)25-14(10)17/h2-3,6-8H,4-5H2,1H3,(H,19,24)(H,18,21,22)
InChIKeyUPFYJFJNPJVQMH-UHFFFAOYSA-N
XLogP3.18
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
5-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122289913
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
3-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]butanamide
CID 121072306
5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122289847
5-cyclopropyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122289896
2-(2-methoxyphenoxy)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122289854
N'-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine
CID 99980110
2,5-dichloro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 51112319
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxypropanamide
CID 121072324
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122289934

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide (CID 122289978) is 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide is Cc1nc(NCCNC(=O)c2cc(Cl)sc2Cl)cc(-n2cccn2)n1.
What is the InChIKey of 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide?
The InChIKey is UPFYJFJNPJVQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6OS/c1-9-21-12(8-13(22-9)23-6-2-3-20-23)18-4-5-19-15(24)10-7-11(16)25-14(10)17/h2-3,6-8H,4-5H2,1H3,(H,19,24)(H,18,21,22).
What are the key properties of 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide?
2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide has a molecular weight of 397.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 122289978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).