[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C24H33N5O2S — CID 90718076

IUPAC[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCOc1ccc2nc(-c3c(C)nc(N(C)C)nc3NC3(C)CCC(CO)C3C)sc2c1
InChIInChI=1S/C24H33N5O2S/c1-7-31-17-8-9-18-19(12-17)32-22(26-18)20-15(3)25-23(29(5)6)27-21(20)28-24(4)11-10-16(13-30)14(24)2/h8-9,12,14,16,30H,7,10-11,13H2,1-6H3,(H,25,27,28)
InChIKeyCGCLSZXDIZQZED-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.74
Rot. Bonds7

About [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 90718076) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID90718076
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCOc1ccc2nc(-c3c(C)nc(N(C)C)nc3NC3(C)CCC(CO)C3C)sc2c1
InChIInChI=1S/C24H33N5O2S/c1-7-31-17-8-9-18-19(12-17)32-22(26-18)20-15(3)25-23(29(5)6)27-21(20)28-24(4)11-10-16(13-30)14(24)2/h8-9,12,14,16,30H,7,10-11,13H2,1-6H3,(H,25,27,28)
InChIKeyCGCLSZXDIZQZED-UHFFFAOYSA-N
XLogP4.74
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-cyclopropyl-2-(dimethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 143946063
ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate
CID 91396054
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587026
6-ethoxy-N-(1-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79518738
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
6-ethoxy-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzothiazol-2-amine
CID 106219318
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
2-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopentan-1-amine
CID 82763167
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
CID 79511111
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylcyclohexan-1-amine
CID 79519137
[(1S,2R,3S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587051
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 90718076) is [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CCOc1ccc2nc(-c3c(C)nc(N(C)C)nc3NC3(C)CCC(CO)C3C)sc2c1.
What is the InChIKey of [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is CGCLSZXDIZQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-7-31-17-8-9-18-19(12-17)32-22(26-18)20-15(3)25-23(29(5)6)27-21(20)28-24(4)11-10-16(13-30)14(24)2/h8-9,12,14,16,30H,7,10-11,13H2,1-6H3,(H,25,27,28).
What are the key properties of [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 455.63 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(dimethylamino)-5-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 90718076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).