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

C25H28N6O3S — CID 58570964

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C25H28N6O3S/c1-13(15-6-4-3-5-7-15)27-25-28-14(2)20(24-30-18-11-26-9-8-19(18)35-24)23(31-25)29-17-10-16(12-32)21(33)22(17)34/h3-9,11,13,16-17,21-22,32-34H,10,12H2,1-2H3,(H2,27,28,29,31)/t13-,16+,17+,21+,22-/m0/s1
InChIKeyXHYDPADXYUCNJY-PCJXJEILSA-N
MW492.61 g/mol
LogP3.14
Rot. Bonds7

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570964) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570964
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C25H28N6O3S/c1-13(15-6-4-3-5-7-15)27-25-28-14(2)20(24-30-18-11-26-9-8-19(18)35-24)23(31-25)29-17-10-16(12-32)21(33)22(17)34/h3-9,11,13,16-17,21-22,32-34H,10,12H2,1-2H3,(H2,27,28,29,31)/t13-,16+,17+,21+,22-/m0/s1
InChIKeyXHYDPADXYUCNJY-PCJXJEILSA-N
XLogP3.14
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570964) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@@H](C)c2ccccc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is XHYDPADXYUCNJY-PCJXJEILSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-13(15-6-4-3-5-7-15)27-25-28-14(2)20(24-30-18-11-26-9-8-19(18)35-24)23(31-25)29-17-10-16(12-32)21(33)22(17)34/h3-9,11,13,16-17,21-22,32-34H,10,12H2,1-2H3,(H2,27,28,29,31)/t13-,16+,17+,21+,22-/m0/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 492.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1S)-1-phenylethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).