(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C24H27N5O4S — CID 58570681

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NC(C)c2ccco2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H27N5O4S/c1-12(17-7-5-9-33-17)25-24-26-13(2)19(23-28-15-6-3-4-8-18(15)34-23)22(29-24)27-16-10-14(11-30)20(31)21(16)32/h3-9,12,14,16,20-21,30-32H,10-11H2,1-2H3,(H2,25,26,27,29)/t12?,14-,16-,20-,21+/m1/s1
InChIKeyMBEGDMDMOIWNLN-XMVXQTSOSA-N
MW481.58 g/mol
LogP3.34
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570681) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570681
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NC(C)c2ccco2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H27N5O4S/c1-12(17-7-5-9-33-17)25-24-26-13(2)19(23-28-15-6-3-4-8-18(15)34-23)22(29-24)27-16-10-14(11-30)20(31)21(16)32/h3-9,12,14,16,20-21,30-32H,10-11H2,1-2H3,(H2,25,26,27,29)/t12?,14-,16-,20-,21+/m1/s1
InChIKeyMBEGDMDMOIWNLN-XMVXQTSOSA-N
XLogP3.34
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-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-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570681) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NC(C)c2ccco2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is MBEGDMDMOIWNLN-XMVXQTSOSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-12(17-7-5-9-33-17)25-24-26-13(2)19(23-28-15-6-3-4-8-18(15)34-23)22(29-24)27-16-10-14(11-30)20(31)21(16)32/h3-9,12,14,16,20-21,30-32H,10-11H2,1-2H3,(H2,25,26,27,29)/t12?,14-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 481.58 g/mol, XLogP of 3.34, 7 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-[[5-(1,3-benzothiazol-2-yl)-2-[1-(furan-2-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).