(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C19H23ClN6O3S — CID 46175485

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1
InChIInChI=1S/C19H23ClN6O3S/c1-26(2)9-3-4-10-12(6-9)30-18(23-10)13-16(20)24-19(21)25-17(13)22-11-5-8(7-27)14(28)15(11)29/h3-4,6,8,11,14-15,27-29H,5,7H2,1-2H3,(H3,21,22,24,25)/t8-,11-,14-,15+/m1/s1
InChIKeyMRQGMNZPDPLLOO-SVYABLODSA-N
MW450.95 g/mol
LogP1.57
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175485) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175485
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1
InChIInChI=1S/C19H23ClN6O3S/c1-26(2)9-3-4-10-12(6-9)30-18(23-10)13-16(20)24-19(21)25-17(13)22-11-5-8(7-27)14(28)15(11)29/h3-4,6,8,11,14-15,27-29H,5,7H2,1-2H3,(H3,21,22,24,25)/t8-,11-,14-,15+/m1/s1
InChIKeyMRQGMNZPDPLLOO-SVYABLODSA-N
XLogP1.57
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175485) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CN(C)c1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is MRQGMNZPDPLLOO-SVYABLODSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-26(2)9-3-4-10-12(6-9)30-18(23-10)13-16(20)24-19(21)25-17(13)22-11-5-8(7-27)14(28)15(11)29/h3-4,6,8,11,14-15,27-29H,5,7H2,1-2H3,(H3,21,22,24,25)/t8-,11-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 450.95 g/mol, XLogP of 1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).