2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

C14H14BrN5O3S — CID 89460543

IUPAC2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1nc(Nc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H14BrN5O3S/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)23-4-2)20-14-17-7(5-24-14)12(21)22/h5H,3-4H2,1-2H3,(H,21,22)(H2,16,17,18,19,20)
InChIKeyRQCOBSWUPABLHV-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.58
Rot. Bonds6

About 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 89460543) has the molecular formula C14H14BrN5O3S and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID89460543
Molecular FormulaC14H14BrN5O3S
Molecular Weight412.27 g/mol
Exact Mass411.00
IUPAC Name2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCOc1nc(Nc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C14H14BrN5O3S/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)23-4-2)20-14-17-7(5-24-14)12(21)22/h5H,3-4H2,1-2H3,(H,21,22)(H2,16,17,18,19,20)
InChIKeyRQCOBSWUPABLHV-UHFFFAOYSA-N
XLogP3.58
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
CID 126551026
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
CID 87243936
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123416660
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106900901
2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024050
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(hydroxycarbamoylamino)-1,3-thiazole-4-carboxylic acid
CID 175331559
2-[2-(methoxymethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 80568289

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 89460543) is 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid is CCOc1nc(Nc2nc(C(=O)O)cs2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RQCOBSWUPABLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O3S/c1-3-6-9(15)8-10(16-6)18-13(19-11(8)23-4-2)20-14-17-7(5-24-14)12(21)22/h5H,3-4H2,1-2H3,(H,21,22)(H2,16,17,18,19,20).
What are the key properties of 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 412.27 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 89460543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).