[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C18H18F3N5OS — CID 142616504

IUPAC[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(NC2CCC(CO)C2)c(-c2nc3ccccc3s2)c(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5OS/c19-18(20,21)14-13(16-24-11-3-1-2-4-12(11)28-16)15(26-17(22)25-14)23-10-6-5-9(7-10)8-27/h1-4,9-10,27H,5-8H2,(H3,22,23,25,26)
InChIKeyFQVSWZNMRDUYDS-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.93
Rot. Bonds4

About [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 142616504) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID142616504
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESNc1nc(NC2CCC(CO)C2)c(-c2nc3ccccc3s2)c(C(F)(F)F)n1
InChIInChI=1S/C18H18F3N5OS/c19-18(20,21)14-13(16-24-11-3-1-2-4-12(11)28-16)15(26-17(22)25-14)23-10-6-5-9(7-10)8-27/h1-4,9-10,27H,5-8H2,(H3,22,23,25,26)
InChIKeyFQVSWZNMRDUYDS-UHFFFAOYSA-N
XLogP3.93
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649
[(1R,3S)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88872289
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643945
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 155582590
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643961
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
1-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]-3-methoxypropan-2-ol
CID 143946734

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 142616504) is [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Nc1nc(NC2CCC(CO)C2)c(-c2nc3ccccc3s2)c(C(F)(F)F)n1.
What is the InChIKey of [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is FQVSWZNMRDUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c19-18(20,21)14-13(16-24-11-3-1-2-4-12(11)28-16)15(26-17(22)25-14)23-10-6-5-9(7-10)8-27/h1-4,9-10,27H,5-8H2,(H3,22,23,25,26).
What are the key properties of [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 409.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 142616504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).