4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate

C26H25N6O6S- — CID 86671782

IUPAC4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate
SMILESCOc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])c(OC)c4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C26H26N6O6S/c1-36-18-7-5-15(11-20(18)38-3)28-22-21-24(39-13-27-21)31-26(30-22)32-9-8-16(12-32)29-23(33)14-4-6-17(25(34)35)19(10-14)37-2/h4-7,10-11,13,16H,8-9,12H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/p-1
InChIKeyQDPZTDKNWVHQTG-UHFFFAOYSA-M
MW549.59 g/mol
LogP2.23
Rot. Bonds9

About 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate

4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate (PubChem CID 86671782) has the molecular formula C26H25N6O6S- and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate.

Molecular Properties

Compound Name4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate
PubChem CID86671782
Molecular FormulaC26H25N6O6S-
Molecular Weight549.59 g/mol
Exact Mass549.16
IUPAC Name4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate
SMILESCOc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])c(OC)c4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C26H26N6O6S/c1-36-18-7-5-15(11-20(18)38-3)28-22-21-24(39-13-27-21)31-26(30-22)32-9-8-16(12-32)29-23(33)14-4-6-17(25(34)35)19(10-14)37-2/h4-7,10-11,13,16H,8-9,12H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/p-1
InChIKeyQDPZTDKNWVHQTG-UHFFFAOYSA-M
XLogP2.23
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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
methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]-2-methoxybenzoate
CID 66549702
[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-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
CID 66550339
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144613
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
N-cyclohexyl-6-(3,4-dimethoxyanilino)pyridine-3-carboxamide
CID 5049567
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597214
4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 121481006
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate?
The IUPAC name of 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate (CID 86671782) is 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate.
What is the SMILES notation for 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate?
The canonical SMILES for 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate is COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)[O-])c(OC)c4)C3)nc3scnc23)cc1OC.
What is the InChIKey of 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate?
The InChIKey is QDPZTDKNWVHQTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N6O6S/c1-36-18-7-5-15(11-20(18)38-3)28-22-21-24(39-13-27-21)31-26(30-22)32-9-8-16(12-32)29-23(33)14-4-6-17(25(34)35)19(10-14)37-2/h4-7,10-11,13,16H,8-9,12H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/p-1.
What are the key properties of 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate?
4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate has a molecular weight of 549.59 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate is sourced from PubChem (CID 86671782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).