2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide

C17H16BrN7OS — CID 71679235

IUPAC2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1nccc(N2CCN(c3ccccn3)CC2)n1)c1cnc(Br)s1
InChIInChI=1S/C17H16BrN7OS/c18-16-21-11-12(27-16)15(26)23-17-20-6-4-14(22-17)25-9-7-24(8-10-25)13-3-1-2-5-19-13/h1-6,11H,7-10H2,(H,20,22,23,26)
InChIKeyKUKSLWVEGGMVKK-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.67
Rot. Bonds4

About 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide

2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 71679235) has the molecular formula C17H16BrN7OS and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID71679235
Molecular FormulaC17H16BrN7OS
Molecular Weight446.33 g/mol
Exact Mass445.03
IUPAC Name2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1nccc(N2CCN(c3ccccn3)CC2)n1)c1cnc(Br)s1
InChIInChI=1S/C17H16BrN7OS/c18-16-21-11-12(27-16)15(26)23-17-20-6-4-14(22-17)25-9-7-24(8-10-25)13-3-1-2-5-19-13/h1-6,11H,7-10H2,(H,20,22,23,26)
InChIKeyKUKSLWVEGGMVKK-UHFFFAOYSA-N
XLogP2.67
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898748
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 117083304
N-(pyridin-2-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112893321
N-cycloheptyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898738
N-(3-phenylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898736
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-(3,5-dimethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109310548
N-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112890443
(2-anilinopyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310580
N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 117082718
1-(5-bromothiophen-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 43228330
N-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide (CID 71679235) is 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide is O=C(Nc1nccc(N2CCN(c3ccccn3)CC2)n1)c1cnc(Br)s1.
What is the InChIKey of 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is KUKSLWVEGGMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7OS/c18-16-21-11-12(27-16)15(26)23-17-20-6-4-14(22-17)25-9-7-24(8-10-25)13-3-1-2-5-19-13/h1-6,11H,7-10H2,(H,20,22,23,26).
What are the key properties of 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide?
2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71679235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).