[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

C21H26ClN5OS — CID 143946708

IUPAC[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
SMILESCCN(C)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)CC2C)n1
InChIInChI=1S/C21H26ClN5OS/c1-4-27(3)21-25-18(22)17(20-24-14-7-5-6-8-16(14)29-20)19(26-21)23-15-10-13(11-28)9-12(15)2/h5-8,12-13,15,28H,4,9-11H2,1-3H3,(H,23,25,26)
InChIKeyLLOCUTYMJMFDDM-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.68
Rot. Bonds6

About [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (PubChem CID 143946708) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
PubChem CID143946708
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
SMILESCCN(C)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)CC2C)n1
InChIInChI=1S/C21H26ClN5OS/c1-4-27(3)21-25-18(22)17(20-24-14-7-5-6-8-16(14)29-20)19(26-21)23-15-10-13(11-28)9-12(15)2/h5-8,12-13,15,28H,4,9-11H2,1-3H3,(H,23,25,26)
InChIKeyLLOCUTYMJMFDDM-UHFFFAOYSA-N
XLogP4.68
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91361258
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 88872435
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
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
[(1R,3S)-3-[[2-(azetidin-1-yl)-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101040
[(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
(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
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 70919477
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
CID 89101107
[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 70643968
5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
CID 91299357
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570907

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The IUPAC name of [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (CID 143946708) is [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.
What is the SMILES notation for [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The canonical SMILES for [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is CCN(C)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)CC2C)n1.
What is the InChIKey of [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The InChIKey is LLOCUTYMJMFDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-4-27(3)21-25-18(22)17(20-24-14-7-5-6-8-16(14)29-20)19(26-21)23-15-10-13(11-28)9-12(15)2/h5-8,12-13,15,28H,4,9-11H2,1-3H3,(H,23,25,26).
What are the key properties of [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol has a molecular weight of 431.99 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is sourced from PubChem (CID 143946708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).