7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C21H26FN7O2S — CID 135390322

IUPAC7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12
InChIInChI=1S/C21H26FN7O2S/c1-13(2)31-16-11-14(22)3-4-15(16)27-18-17-20(26-12-25-18)32-21(28-17)19(30)24-7-10-29-8-5-23-6-9-29/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyQUVIEDJGNUFDDH-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.39
Rot. Bonds8

About 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135390322) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135390322
Molecular FormulaC21H26FN7O2S
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12
InChIInChI=1S/C21H26FN7O2S/c1-13(2)31-16-11-14(22)3-4-15(16)27-18-17-20(26-12-25-18)32-21(28-17)19(30)24-7-10-29-8-5-23-6-9-29/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyQUVIEDJGNUFDDH-UHFFFAOYSA-N
XLogP2.39
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135390322) is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12.
What is the InChIKey of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is QUVIEDJGNUFDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O2S/c1-13(2)31-16-11-14(22)3-4-15(16)27-18-17-20(26-12-25-18)32-21(28-17)19(30)24-7-10-29-8-5-23-6-9-29/h3-4,11-13,23H,5-10H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(2-piperazin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135390322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).