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

C21H24FN5O3S — CID 137350649

IUPAC7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCOCC3)nc12
InChIInChI=1S/C21H24FN5O3S/c1-12(2)30-16-9-14(22)3-4-15(16)26-18-17-20(25-11-24-18)31-21(27-17)19(28)23-10-13-5-7-29-8-6-13/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyHJAKWEZHVGPKJU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.91
Rot. Bonds7

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

7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 137350649) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID137350649
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCOCC3)nc12
InChIInChI=1S/C21H24FN5O3S/c1-12(2)30-16-9-14(22)3-4-15(16)26-18-17-20(25-11-24-18)31-21(27-17)19(28)23-10-13-5-7-29-8-6-13/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyHJAKWEZHVGPKJU-UHFFFAOYSA-N
XLogP3.91
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-fluoro-2-(trifluoromethoxy)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390332
7-[4-fluoro-2-[(1R,3S)-3-methoxycyclohexyl]oxyanilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135390485
2,6-diazaspiro[3.3]heptan-2-yl-[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methanone
CID 135390355
tert-butyl 6-[[7-(4-fluoro-2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]amino]-3-azabicyclo[3.1.0]hexa-1,4-diene-3-carboxylate
CID 146640949
7-[4-methyl-2-(2-methylpropyl)anilino]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 166944230
N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135333745
4-(2-ethoxy-4-fluoroanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 166712249
N-(4-fluoro-2-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 68792044
4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182081
N-(4-aminobutyl)-4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;4-[4-fluoro-2-(oxan-4-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid;4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 157079161
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(5-methyloctyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91456067
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53373805

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 137350649) is 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-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-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCOCC3)nc12.
What is the InChIKey of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is HJAKWEZHVGPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-12(2)30-16-9-14(22)3-4-15(16)26-18-17-20(25-11-24-18)31-21(27-17)19(28)23-10-13-5-7-29-8-6-13/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-(4-fluoro-2-propan-2-yloxyanilino)-N-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 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-(oxan-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 137350649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).