2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid

C29H32N6O5S — CID 121468767

IUPAC2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(N3CCC(C(=O)Nc4ccc(C(=O)O)c(C(C)(C)C)c4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C29H32N6O5S/c1-29(2,3)20-12-17(6-8-19(20)27(37)38)32-25(36)16-10-11-35(14-16)28-33-24(23-26(34-28)41-15-30-23)31-18-7-9-21(39-4)22(13-18)40-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,32,36)(H,37,38)(H,31,33,34)
InChIKeyRLJYWLSBBQJIAY-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.31
Rot. Bonds8

About 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid

2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 121468767) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID121468767
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Name2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Nc2nc(N3CCC(C(=O)Nc4ccc(C(=O)O)c(C(C)(C)C)c4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C29H32N6O5S/c1-29(2,3)20-12-17(6-8-19(20)27(37)38)32-25(36)16-10-11-35(14-16)28-33-24(23-26(34-28)41-15-30-23)31-18-7-9-21(39-4)22(13-18)40-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,32,36)(H,37,38)(H,31,33,34)
InChIKeyRLJYWLSBBQJIAY-UHFFFAOYSA-N
XLogP5.31
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate
CID 66549702
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
CID 66550339
[amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid
CID 123600626
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide
CID 66549902
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
CID 66550115
4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid;methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoate
CID 159773319
4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate
CID 86671782
N-(3,4-dimethoxyphenyl)-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-4-carboxamide
CID 53166037
N-(3,4-dimethoxyphenyl)-1-(2-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53078117
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-(3,4-dimethoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363123
N-(3,4-dimethoxyphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32676956

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid (CID 121468767) is 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid is COc1ccc(Nc2nc(N3CCC(C(=O)Nc4ccc(C(=O)O)c(C(C)(C)C)c4)C3)nc3scnc23)cc1OC.
What is the InChIKey of 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is RLJYWLSBBQJIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-29(2,3)20-12-17(6-8-19(20)27(37)38)32-25(36)16-10-11-35(14-16)28-33-24(23-26(34-28)41-15-30-23)31-18-7-9-21(39-4)22(13-18)40-5/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,32,36)(H,37,38)(H,31,33,34).
What are the key properties of 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid?
2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 576.68 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121468767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).