(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C24H26N6O3S — CID 58570280

IUPAC(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-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-c1nc2cnccc2s1
InChIInChI=1S/C24H26N6O3S/c1-13-19(23-29-17-11-25-8-7-18(17)34-23)22(28-16-9-15(12-31)20(32)21(16)33)30-24(27-13)26-10-14-5-3-2-4-6-14/h2-8,11,15-16,20-21,31-33H,9-10,12H2,1H3,(H2,26,27,28,30)/t15-,16-,20-,21+/m1/s1
InChIKeyLQSVWOOPUYPQQZ-NBJYBMASSA-N
MW478.58 g/mol
LogP2.58
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570280) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570280
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-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-c1nc2cnccc2s1
InChIInChI=1S/C24H26N6O3S/c1-13-19(23-29-17-11-25-8-7-18(17)34-23)22(28-16-9-15(12-31)20(32)21(16)33)30-24(27-13)26-10-14-5-3-2-4-6-14/h2-8,11,15-16,20-21,31-33H,9-10,12H2,1H3,(H2,26,27,28,30)/t15-,16-,20-,21+/m1/s1
InChIKeyLQSVWOOPUYPQQZ-NBJYBMASSA-N
XLogP2.58
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)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-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570280) is (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-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-c1nc2cnccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LQSVWOOPUYPQQZ-NBJYBMASSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-13-19(23-29-17-11-25-8-7-18(17)34-23)22(28-16-9-15(12-31)20(32)21(16)33)30-24(27-13)26-10-14-5-3-2-4-6-14/h2-8,11,15-16,20-21,31-33H,9-10,12H2,1H3,(H2,26,27,28,30)/t15-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 478.58 g/mol, XLogP of 2.58, 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-[[2-(benzylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).