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

C25H27N5O4S — CID 58570654

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccccc2O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H27N5O4S/c1-13-20(24-29-16-7-3-5-9-19(16)35-24)23(28-17-10-15(12-31)21(33)22(17)34)30-25(27-13)26-11-14-6-2-4-8-18(14)32/h2-9,15,17,21-22,31-34H,10-12H2,1H3,(H2,26,27,28,30)/t15-,17-,21-,22+/m1/s1
InChIKeyXGIKSGDUMONUAA-VIDZHXABSA-N
MW493.59 g/mol
LogP2.89
Rot. Bonds7

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570654) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-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-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570654
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccccc2O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H27N5O4S/c1-13-20(24-29-16-7-3-5-9-19(16)35-24)23(28-17-10-15(12-31)21(33)22(17)34)30-25(27-13)26-11-14-6-2-4-8-18(14)32/h2-9,15,17,21-22,31-34H,10-12H2,1H3,(H2,26,27,28,30)/t15-,17-,21-,22+/m1/s1
InChIKeyXGIKSGDUMONUAA-VIDZHXABSA-N
XLogP2.89
TPSA143.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-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-[(2-hydroxyphenyl)methylamino]-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-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570654) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-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-[(2-hydroxyphenyl)methylamino]-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-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2ccccc2O)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-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XGIKSGDUMONUAA-VIDZHXABSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-13-20(24-29-16-7-3-5-9-19(16)35-24)23(28-17-10-15(12-31)21(33)22(17)34)30-25(27-13)26-11-14-6-2-4-8-18(14)32/h2-9,15,17,21-22,31-34H,10-12H2,1H3,(H2,26,27,28,30)/t15-,17-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 493.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 6 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-[(2-hydroxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).