5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one

C18H18ClN5O3S — CID 91299357

IUPAC5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
SMILESCNc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2=O)n1
InChIInChI=1S/C18H18ClN5O3S/c1-20-18-23-15(19)12(17-22-9-4-2-3-5-11(9)28-17)16(24-18)21-10-6-8(7-25)13(26)14(10)27/h2-5,8,10,13,25-26H,6-7H2,1H3,(H2,20,21,23,24)
InChIKeyIJJBGEZAWZQZRQ-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.17
Rot. Bonds5

About 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one

5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one (PubChem CID 91299357) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
PubChem CID91299357
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
SMILESCNc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2=O)n1
InChIInChI=1S/C18H18ClN5O3S/c1-20-18-23-15(19)12(17-22-9-4-2-3-5-11(9)28-17)16(24-18)21-10-6-8(7-25)13(26)14(10)27/h2-5,8,10,13,25-26H,6-7H2,1H3,(H2,20,21,23,24)
InChIKeyIJJBGEZAWZQZRQ-UHFFFAOYSA-N
XLogP2.17
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[2-amino-6-chloro-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one
CID 90998193
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,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)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 88872435
(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
[(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)-4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-propoxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 88872409
[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91361258
[(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-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
(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
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one (CID 91299357) is 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one is CNc1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(O)C2=O)n1.
What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is IJJBGEZAWZQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-20-18-23-15(19)12(17-22-9-4-2-3-5-11(9)28-17)16(24-18)21-10-6-8(7-25)13(26)14(10)27/h2-5,8,10,13,25-26H,6-7H2,1H3,(H2,20,21,23,24).
What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one?
5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 419.89 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 91299357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).