[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C23H30ClN5OS — CID 91361258

IUPAC[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCN(CC)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(C)C2C)n1
InChIInChI=1S/C23H30ClN5OS/c1-5-29(6-2)23-27-20(24)19(22-26-16-9-7-8-10-18(16)31-22)21(28-23)25-17-11-15(12-30)13(3)14(17)4/h7-10,13-15,17,30H,5-6,11-12H2,1-4H3,(H,25,27,28)
InChIKeyDSAYXKPMDWPUHA-UHFFFAOYSA-N
MW460.05 g/mol
LogP5.32
Rot. Bonds7

About [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 91361258) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID91361258
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCCN(CC)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(C)C2C)n1
InChIInChI=1S/C23H30ClN5OS/c1-5-29(6-2)23-27-20(24)19(22-26-16-9-7-8-10-18(16)31-22)21(28-23)25-17-11-15(12-30)13(3)14(17)4/h7-10,13-15,17,30H,5-6,11-12H2,1-4H3,(H,25,27,28)
InChIKeyDSAYXKPMDWPUHA-UHFFFAOYSA-N
XLogP5.32
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
[(1S,2S,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-phenylpyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 70643968
[3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 143946708
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
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-propan-2-yloxyethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91209010
(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,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
(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
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,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-chloropyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 88872435
[(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
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 91361258) is [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is CCN(CC)c1nc(Cl)c(-c2nc3ccccc3s2)c(NC2CC(CO)C(C)C2C)n1.
What is the InChIKey of [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is DSAYXKPMDWPUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5OS/c1-5-29(6-2)23-27-20(24)19(22-26-16-9-7-8-10-18(16)31-22)21(28-23)25-17-11-15(12-30)13(3)14(17)4/h7-10,13-15,17,30H,5-6,11-12H2,1-4H3,(H,25,27,28).
What are the key properties of [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 460.05 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(diethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 91361258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).