2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid

C18H23N5O3S3 — CID 175184302

IUPAC2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid
SMILESCc1cc(Nc2nc(NC3CCC(CCS(=O)(=O)O)CC3)c3sccc3n2)sn1
InChIInChI=1S/C18H23N5O3S3/c1-11-10-15(28-23-11)21-18-20-14-6-8-27-16(14)17(22-18)19-13-4-2-12(3-5-13)7-9-29(24,25)26/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,24,25,26)(H2,19,20,21,22)
InChIKeyPHNSBOHYTWQURC-UHFFFAOYSA-N
MW453.62 g/mol
LogP4.45
Rot. Bonds7

About 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid

2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid (PubChem CID 175184302) has the molecular formula C18H23N5O3S3 and a molecular weight of 453.62 g/mol. Its IUPAC name is 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid
PubChem CID175184302
Molecular FormulaC18H23N5O3S3
Molecular Weight453.62 g/mol
Exact Mass453.10
IUPAC Name2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid
SMILESCc1cc(Nc2nc(NC3CCC(CCS(=O)(=O)O)CC3)c3sccc3n2)sn1
InChIInChI=1S/C18H23N5O3S3/c1-11-10-15(28-23-11)21-18-20-14-6-8-27-16(14)17(22-18)19-13-4-2-12(3-5-13)7-9-29(24,25)26/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,24,25,26)(H2,19,20,21,22)
InChIKeyPHNSBOHYTWQURC-UHFFFAOYSA-N
XLogP4.45
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-iodocyclohexyl)-2-N-(3-methyl-1,2-thiazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256377
2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-nitrosocyclohexyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256388
4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
CID 135128194
2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 122420545
(1S,2R,3S)-3-ethyl-5-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 156905915
1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426035
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
CID 25015931
1-[(3R)-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470533
1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 146706689
tert-butyl N-[3-[[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 160703519
1-[(3R)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470526

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid?
The IUPAC name of 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid (CID 175184302) is 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid is Cc1cc(Nc2nc(NC3CCC(CCS(=O)(=O)O)CC3)c3sccc3n2)sn1.
What is the InChIKey of 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid?
The InChIKey is PHNSBOHYTWQURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S3/c1-11-10-15(28-23-11)21-18-20-14-6-8-27-16(14)17(22-18)19-13-4-2-12(3-5-13)7-9-29(24,25)26/h6,8,10,12-13H,2-5,7,9H2,1H3,(H,24,25,26)(H2,19,20,21,22).
What are the key properties of 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid?
2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid has a molecular weight of 453.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]ethanesulfonic acid is sourced from PubChem (CID 175184302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).