2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C28H31FN8O3S — CID 56941283

IUPAC2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCCC(Nc2nc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C28H31FN8O3S/c29-19-5-7-22(8-6-19)40-18-25(38)37-10-2-3-20(17-37)31-27-32-21(16-36-11-13-39-14-12-36)15-24(34-27)35-28-33-23-4-1-9-30-26(23)41-28/h1,4-9,15,20H,2-3,10-14,16-18H2,(H2,31,32,33,34,35)
InChIKeyGZFPISXYICFVRC-UHFFFAOYSA-N
MW578.67 g/mol
LogP3.68
Rot. Bonds9

About 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 56941283) has the molecular formula C28H31FN8O3S and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID56941283
Molecular FormulaC28H31FN8O3S
Molecular Weight578.67 g/mol
Exact Mass578.22
IUPAC Name2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCCC(Nc2nc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C28H31FN8O3S/c29-19-5-7-22(8-6-19)40-18-25(38)37-10-2-3-20(17-37)31-27-32-21(16-36-11-13-39-14-12-36)15-24(34-27)35-28-33-23-4-1-9-30-26(23)41-28/h1,4-9,15,20H,2-3,10-14,16-18H2,(H2,31,32,33,34,35)
InChIKeyGZFPISXYICFVRC-UHFFFAOYSA-N
XLogP3.68
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

6-(morpholin-4-ylmethyl)-2-N-pyrrolidin-3-yl-4-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
CID 123412745
N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
CID 56940985
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87071083
N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
CID 56941430
tert-butyl (3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 163232631
1-[2-[4-(1,4-oxazepan-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]diazinan-1-yl]prop-2-en-1-one
CID 123277353
N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 130297156
1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56942441
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
3-[[4-(morpholin-4-ylmethyl)-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 156562942
1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156562910
2-(4-fluorophenoxy)-1-[3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 91918800

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 56941283) is 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCCC(Nc2nc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is GZFPISXYICFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3S/c29-19-5-7-22(8-6-19)40-18-25(38)37-10-2-3-20(17-37)31-27-32-21(16-36-11-13-39-14-12-36)15-24(34-27)35-28-33-23-4-1-9-30-26(23)41-28/h1,4-9,15,20H,2-3,10-14,16-18H2,(H2,31,32,33,34,35).
What are the key properties of 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 578.67 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 56941283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).