4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline

C24H31N7O4S — CID 172748901

IUPAC4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline
SMILESCC1(C)COC(c2csc3nc(N)nc(N4CCN(C(=O)O)CC4)c23)=N1.COc1ccc(N)c(C)c1
InChIInChI=1S/C16H20N6O3S.C8H11NO/c1-16(2)8-25-12(20-16)9-7-26-13-10(9)11(18-14(17)19-13)21-3-5-22(6-4-21)15(23)24;1-6-5-7(10-2)3-4-8(6)9/h7H,3-6,8H2,1-2H3,(H,23,24)(H2,17,18,19);3-5H,9H2,1-2H3
InChIKeyKCFVMUUZYZESNB-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.21
Rot. Bonds3

About 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline

4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline (PubChem CID 172748901) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline.

Molecular Properties

Compound Name4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline
PubChem CID172748901
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Name4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline
SMILESCC1(C)COC(c2csc3nc(N)nc(N4CCN(C(=O)O)CC4)c23)=N1.COc1ccc(N)c(C)c1
InChIInChI=1S/C16H20N6O3S.C8H11NO/c1-16(2)8-25-12(20-16)9-7-26-13-10(9)11(18-14(17)19-13)21-3-5-22(6-4-21)15(23)24;1-6-5-7(10-2)3-4-8(6)9/h7H,3-6,8H2,1-2H3,(H,23,24)(H2,17,18,19);3-5H,9H2,1-2H3
InChIKeyKCFVMUUZYZESNB-UHFFFAOYSA-N
XLogP3.21
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline with MolForge

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Related Compounds

4-(2-amino-5-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 118611764
[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-thiophen-3-ylcarbamate
CID 129202332
[4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl] N-(4-acetylphenyl)carbamate
CID 129202314
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 140689873
4-[2-amino-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 71514590
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 140656979
ethyl 2-amino-4-[4-[3-(3-methoxyphenyl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511910
4-[2-amino-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 71513649
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazine-1-carboxylic acid
CID 66802277
ethyl 2-amino-4-[4-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 121482073
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline?
The IUPAC name of 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline (CID 172748901) is 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline.
What is the SMILES notation for 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline?
The canonical SMILES for 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline is CC1(C)COC(c2csc3nc(N)nc(N4CCN(C(=O)O)CC4)c23)=N1.COc1ccc(N)c(C)c1.
What is the InChIKey of 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline?
The InChIKey is KCFVMUUZYZESNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S.C8H11NO/c1-16(2)8-25-12(20-16)9-7-26-13-10(9)11(18-14(17)19-13)21-3-5-22(6-4-21)15(23)24;1-6-5-7(10-2)3-4-8(6)9/h7H,3-6,8H2,1-2H3,(H,23,24)(H2,17,18,19);3-5H,9H2,1-2H3.
What are the key properties of 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline?
4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline has a molecular weight of 513.62 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid;4-methoxy-2-methylaniline is sourced from PubChem (CID 172748901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).