methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate

C28H30N6O6S — CID 66549702

IUPACmethyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3nc(Nc4ccc(OC)c(OC)c4)c4ncsc4n3)C2)cc1OC
InChIInChI=1S/C28H30N6O6S/c1-37-20-10-8-17(13-22(20)39-3)30-24-23-26(41-15-29-23)33-28(32-24)34-11-5-6-16(14-34)25(35)31-18-7-9-19(27(36)40-4)21(12-18)38-2/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyOICXJCRXMASNNG-UHFFFAOYSA-N
MW578.65 g/mol
LogP4.50
Rot. Bonds9

About methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate

methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate (PubChem CID 66549702) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate
PubChem CID66549702
Molecular FormulaC28H30N6O6S
Molecular Weight578.65 g/mol
Exact Mass578.19
IUPAC Namemethyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(c3nc(Nc4ccc(OC)c(OC)c4)c4ncsc4n3)C2)cc1OC
InChIInChI=1S/C28H30N6O6S/c1-37-20-10-8-17(13-22(20)39-3)30-24-23-26(41-15-29-23)33-28(32-24)34-11-5-6-16(14-34)25(35)31-18-7-9-19(27(36)40-4)21(12-18)38-2/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyOICXJCRXMASNNG-UHFFFAOYSA-N
XLogP4.50
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide
CID 66549902
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
[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-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 66548960
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]-2-methoxybenzoate
CID 86671782
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
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-(3,4-dimethoxyphenyl)-1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90519727
N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514398
N-(3,4-dimethoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025140

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate (CID 66549702) is methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate is COC(=O)c1ccc(NC(=O)C2CCCN(c3nc(Nc4ccc(OC)c(OC)c4)c4ncsc4n3)C2)cc1OC.
What is the InChIKey of methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate?
The InChIKey is OICXJCRXMASNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-37-20-10-8-17(13-22(20)39-3)30-24-23-26(41-15-29-23)33-28(32-24)34-11-5-6-16(14-34)25(35)31-18-7-9-19(27(36)40-4)21(12-18)38-2/h7-10,12-13,15-16H,5-6,11,14H2,1-4H3,(H,31,35)(H,30,32,33).
What are the key properties of methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate?
methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate has a molecular weight of 578.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 66549702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).