(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

C24H27N5O3S2 — CID 143946640

IUPAC(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccsc2)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H27N5O3S2/c1-13(16-8-10-33-12-16)25-23-26-14(2)19(22-27-17-5-3-4-6-18(17)34-22)21(28-23)29-24(32)9-7-15(11-30)20(24)31/h3-6,8,10,12-13,15,20,30-32H,7,9,11H2,1-2H3,(H2,25,26,28,29)/t13-,15-,20-,24-/m1/s1
InChIKeyUTWBBDACBWQQNK-IJMPYFTOSA-N
MW497.65 g/mol
LogP4.16
Rot. Bonds7

About (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 143946640) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID143946640
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Name(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccsc2)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H27N5O3S2/c1-13(16-8-10-33-12-16)25-23-26-14(2)19(22-27-17-5-3-4-6-18(17)34-22)21(28-23)29-24(32)9-7-15(11-30)20(24)31/h3-6,8,10,12-13,15,20,30-32H,7,9,11H2,1-2H3,(H2,25,26,28,29)/t13-,15-,20-,24-/m1/s1
InChIKeyUTWBBDACBWQQNK-IJMPYFTOSA-N
XLogP4.16
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91347096
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90849099
1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91125725
1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91227729
(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946761
1-[[5-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90817928
1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90766082
(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 143945454
2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-1,2-dimethylbicyclo[3.1.0]hexan-6-ol
CID 91179176
2-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanamide
CID 123915002
5-(hydroxymethyl)-2-methoxy-2-[[6-methyl-2-[1-(4-methylphenyl)ethylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 91582715
1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90932942

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 143946640) is (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2ccsc2)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is UTWBBDACBWQQNK-IJMPYFTOSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-13(16-8-10-33-12-16)25-23-26-14(2)19(22-27-17-5-3-4-6-18(17)34-22)21(28-23)29-24(32)9-7-15(11-30)20(24)31/h3-6,8,10,12-13,15,20,30-32H,7,9,11H2,1-2H3,(H2,25,26,28,29)/t13-,15-,20-,24-/m1/s1.
What are the key properties of (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 497.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(1R)-1-thiophen-3-ylethyl]amino]pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 143946640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).