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

C25H27N5O3S — CID 58570251

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H27N5O3S/c1-14-20(24-29-17-9-5-6-10-19(17)34-24)23(28-18-11-16(13-31)21(32)22(18)33)30-25(27-14)26-12-15-7-3-2-4-8-15/h2-10,16,18,21-22,31-33H,11-13H2,1H3,(H2,26,27,28,30)/t16-,18-,21-,22+/m1/s1
InChIKeyPDKQIEAVAUGNIT-VZVVXEKASA-N
MW477.59 g/mol
LogP3.19
Rot. Bonds7

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570251) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-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-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570251
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H27N5O3S/c1-14-20(24-29-17-9-5-6-10-19(17)34-24)23(28-18-11-16(13-31)21(32)22(18)33)30-25(27-14)26-12-15-7-3-2-4-8-15/h2-10,16,18,21-22,31-33H,11-13H2,1H3,(H2,26,27,28,30)/t16-,18-,21-,22+/m1/s1
InChIKeyPDKQIEAVAUGNIT-VZVVXEKASA-N
XLogP3.19
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-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-(benzylamino)-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-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570251) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-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-(benzylamino)-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-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2ccccc2)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-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PDKQIEAVAUGNIT-VZVVXEKASA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-14-20(24-29-17-9-5-6-10-19(17)34-24)23(28-18-11-16(13-31)21(32)22(18)33)30-25(27-14)26-12-15-7-3-2-4-8-15/h2-10,16,18,21-22,31-33H,11-13H2,1H3,(H2,26,27,28,30)/t16-,18-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 477.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(benzylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).