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

C21H25FN6O2S — CID 135390238

IUPAC7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12
InChIInChI=1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyFPQBGLUWBCLXFG-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.49
Rot. Bonds7

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

7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135390238) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135390238
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12
InChIInChI=1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyFPQBGLUWBCLXFG-UHFFFAOYSA-N
XLogP3.49
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135390238) is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12.
What is the InChIKey of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is FPQBGLUWBCLXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-12(2)30-16-9-14(22)3-4-15(16)27-18-17-20(26-11-25-18)31-21(28-17)19(29)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135390238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).