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

C24H26N6O4S — CID 58570831

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cnccc1Nc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H26N6O4S/c1-12-19(23-28-15-5-3-4-6-18(15)35-23)22(27-16-9-13(11-31)20(32)21(16)33)30-24(26-12)29-14-7-8-25-10-17(14)34-2/h3-8,10,13,16,20-21,31-33H,9,11H2,1-2H3,(H2,25,26,27,29,30)/t13-,16-,20-,21+/m1/s1
InChIKeyFGDWFWBOBMFFSU-LOFXOBHGSA-N
MW494.58 g/mol
LogP2.72
Rot. Bonds7

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570831) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-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-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570831
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cnccc1Nc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H26N6O4S/c1-12-19(23-28-15-5-3-4-6-18(15)35-23)22(27-16-9-13(11-31)20(32)21(16)33)30-24(26-12)29-14-7-8-25-10-17(14)34-2/h3-8,10,13,16,20-21,31-33H,9,11H2,1-2H3,(H2,25,26,27,29,30)/t13-,16-,20-,21+/m1/s1
InChIKeyFGDWFWBOBMFFSU-LOFXOBHGSA-N
XLogP2.72
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-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-[(3-methoxy-4-pyridinyl)amino]-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-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570831) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-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-[(3-methoxy-4-pyridinyl)amino]-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-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is COc1cnccc1Nc1nc(C)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is FGDWFWBOBMFFSU-LOFXOBHGSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-12-19(23-28-15-5-3-4-6-18(15)35-23)22(27-16-9-13(11-31)20(32)21(16)33)30-24(26-12)29-14-7-8-25-10-17(14)34-2/h3-8,10,13,16,20-21,31-33H,9,11H2,1-2H3,(H2,25,26,27,29,30)/t13-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 494.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-methoxy-4-pyridinyl)amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).