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

C26H29N5O4S — CID 70919410

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1nc(Nc2ccccc2OC)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O4S/c1-3-15-21(25-28-17-9-5-7-11-20(17)36-25)24(27-18-12-14(13-32)22(33)23(18)34)31-26(29-15)30-16-8-4-6-10-19(16)35-2/h4-11,14,18,22-23,32-34H,3,12-13H2,1-2H3,(H2,27,29,30,31)/t14-,18-,22-,23+/m1/s1
InChIKeyLMUXCFBHFHKDKY-XBRCYRKVSA-N
MW507.62 g/mol
LogP3.58
Rot. Bonds8

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 70919410) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID70919410
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1nc(Nc2ccccc2OC)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H29N5O4S/c1-3-15-21(25-28-17-9-5-7-11-20(17)36-25)24(27-18-12-14(13-32)22(33)23(18)34)31-26(29-15)30-16-8-4-6-10-19(16)35-2/h4-11,14,18,22-23,32-34H,3,12-13H2,1-2H3,(H2,27,29,30,31)/t14-,18-,22-,23+/m1/s1
InChIKeyLMUXCFBHFHKDKY-XBRCYRKVSA-N
XLogP3.58
TPSA132.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)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-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 70919410) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-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)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1nc(Nc2ccccc2OC)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)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LMUXCFBHFHKDKY-XBRCYRKVSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-3-15-21(25-28-17-9-5-7-11-20(17)36-25)24(27-18-12-14(13-32)22(33)23(18)34)31-26(29-15)30-16-8-4-6-10-19(16)35-2/h4-11,14,18,22-23,32-34H,3,12-13H2,1-2H3,(H2,27,29,30,31)/t14-,18-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 507.62 g/mol, XLogP of 3.58, 8 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)-6-ethyl-2-(2-methoxyanilino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 70919410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).