1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide

C26H29N7O3S — CID 66548960

IUPAC1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nc(N3CCCC(C(=O)NCCc4ccncc4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C26H29N7O3S/c1-35-20-6-5-19(14-21(20)36-2)30-23-22-25(37-16-29-22)32-26(31-23)33-13-3-4-18(15-33)24(34)28-12-9-17-7-10-27-11-8-17/h5-8,10-11,14,16,18H,3-4,9,12-13,15H2,1-2H3,(H,28,34)(H,30,31,32)
InChIKeyRIOKDCGTLFOODO-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.82
Rot. Bonds9

About 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide (PubChem CID 66548960) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
PubChem CID66548960
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(Nc2nc(N3CCCC(C(=O)NCCc4ccncc4)C3)nc3scnc23)cc1OC
InChIInChI=1S/C26H29N7O3S/c1-35-20-6-5-19(14-21(20)36-2)30-23-22-25(37-16-29-22)32-26(31-23)33-13-3-4-18(15-33)24(34)28-12-9-17-7-10-27-11-8-17/h5-8,10-11,14,16,18H,3-4,9,12-13,15H2,1-2H3,(H,28,34)(H,30,31,32)
InChIKeyRIOKDCGTLFOODO-UHFFFAOYSA-N
XLogP3.82
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide (CID 66548960) is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide is COc1ccc(Nc2nc(N3CCCC(C(=O)NCCc4ccncc4)C3)nc3scnc23)cc1OC.
What is the InChIKey of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide?
The InChIKey is RIOKDCGTLFOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-35-20-6-5-19(14-21(20)36-2)30-23-22-25(37-16-29-22)32-26(31-23)33-13-3-4-18(15-33)24(34)28-12-9-17-7-10-27-11-8-17/h5-8,10-11,14,16,18H,3-4,9,12-13,15H2,1-2H3,(H,28,34)(H,30,31,32).
What are the key properties of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide?
1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 66548960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).