4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide

C15H15BrN6OS — CID 122290901

IUPAC4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2cc(Br)cs2)ncn1
InChIInChI=1S/C15H15BrN6OS/c1-10-17-4-5-22(10)14-7-13(20-9-21-14)18-2-3-19-15(23)12-6-11(16)8-24-12/h4-9H,2-3H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyMPJKEPKVSFVESY-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.64
Rot. Bonds6

About 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 122290901) has the molecular formula C15H15BrN6OS and a molecular weight of 407.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
PubChem CID122290901
Molecular FormulaC15H15BrN6OS
Molecular Weight407.30 g/mol
Exact Mass406.02
IUPAC Name4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2cc(Br)cs2)ncn1
InChIInChI=1S/C15H15BrN6OS/c1-10-17-4-5-22(10)14-7-13(20-9-21-14)18-2-3-19-15(23)12-6-11(16)8-24-12/h4-9H,2-3H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyMPJKEPKVSFVESY-UHFFFAOYSA-N
XLogP2.64
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.64
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

4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
6-ethoxy-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 122290944
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074223
2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122290885
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylthiophene-2-carboxamide
CID 122289638
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide (CID 122290901) is 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide is Cc1nccn1-c1cc(NCCNC(=O)c2cc(Br)cs2)ncn1.
What is the InChIKey of 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is MPJKEPKVSFVESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6OS/c1-10-17-4-5-22(10)14-7-13(20-9-21-14)18-2-3-19-15(23)12-6-11(16)8-24-12/h4-9H,2-3H2,1H3,(H,19,23)(H,18,20,21).
What are the key properties of 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 407.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 122290901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).