[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol

C20H22ClN5OS — CID 89101040

IUPAC[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOC[C@@H]1CC[C@H](Nc2nc(N3CCC3)nc(Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22ClN5OS/c21-17-16(19-23-14-4-1-2-5-15(14)28-19)18(22-13-7-6-12(10-13)11-27)25-20(24-17)26-8-3-9-26/h1-2,4-5,12-13,27H,3,6-11H2,(H,22,24,25)/t12-,13+/m1/s1
InChIKeyJKMZKGZJYOSVSZ-OLZOCXBDSA-N
MW415.95 g/mol
LogP4.19
Rot. Bonds5

About [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 89101040) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID89101040
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOC[C@@H]1CC[C@H](Nc2nc(N3CCC3)nc(Cl)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C20H22ClN5OS/c21-17-16(19-23-14-4-1-2-5-15(14)28-19)18(22-13-7-6-12(10-13)11-27)25-20(24-17)26-8-3-9-26/h1-2,4-5,12-13,27H,3,6-11H2,(H,22,24,25)/t12-,13+/m1/s1
InChIKeyJKMZKGZJYOSVSZ-OLZOCXBDSA-N
XLogP4.19
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
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
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
4-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-2-ethylbutan-1-ol
CID 143946581
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)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853
[(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
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643961
[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-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
5-(1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 137296169
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 [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol (CID 89101040) is [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol is OC[C@@H]1CC[C@H](Nc2nc(N3CCC3)nc(Cl)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is JKMZKGZJYOSVSZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c21-17-16(19-23-14-4-1-2-5-15(14)28-19)18(22-13-7-6-12(10-13)11-27)25-20(24-17)26-8-3-9-26/h1-2,4-5,12-13,27H,3,6-11H2,(H,22,24,25)/t12-,13+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 415.95 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 89101040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).