4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol

C20H24ClN5OS — CID 143946581

IUPAC4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol
SMILESCCC(CO)CCNc1nc(N2CCC2)nc(Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24ClN5OS/c1-2-13(12-27)8-9-22-18-16(17(21)24-20(25-18)26-10-5-11-26)19-23-14-6-3-4-7-15(14)28-19/h3-4,6-7,13,27H,2,5,8-12H2,1H3,(H,22,24,25)
InChIKeySBDAYOCADAYNEP-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.44
Rot. Bonds8

About 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol

4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol (PubChem CID 143946581) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol
PubChem CID143946581
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol
SMILESCCC(CO)CCNc1nc(N2CCC2)nc(Cl)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24ClN5OS/c1-2-13(12-27)8-9-22-18-16(17(21)24-20(25-18)26-10-5-11-26)19-23-14-6-3-4-7-15(14)28-19/h3-4,6-7,13,27H,2,5,8-12H2,1H3,(H,22,24,25)
InChIKeySBDAYOCADAYNEP-UHFFFAOYSA-N
XLogP4.44
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 143945834
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
(2R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 70644141
2-ethyl-4-[[2-(furan-2-ylmethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]butan-1-ol
CID 143946347
4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
CID 66768018
3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833619
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91361258
[(1S,2S,3R)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 88872409
2-[[2-(4-ethylpiperazin-1-yl)quinazolin-4-yl]amino]ethanol
CID 2229253
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570425

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The IUPAC name of 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol (CID 143946581) is 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol.
What is the SMILES notation for 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The canonical SMILES for 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol is CCC(CO)CCNc1nc(N2CCC2)nc(Cl)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
The InChIKey is SBDAYOCADAYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-2-13(12-27)8-9-22-18-16(17(21)24-20(25-18)26-10-5-11-26)19-23-14-6-3-4-7-15(14)28-19/h3-4,6-7,13,27H,2,5,8-12H2,1H3,(H,22,24,25).
What are the key properties of 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol?
4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol has a molecular weight of 417.97 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol is sourced from PubChem (CID 143946581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).