3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C28H33N5O3S — CID 91559193

About 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 91559193) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 91559193
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CCc1c(NC(C)c2ccccc2)nc(NC2CC(CO)C(O)C2O)c(-c2nc3cnccc3s2)c1C
• InChI: InChI=1S/C28H33N5O3S/c1-4-19-15(2)23(28-32-21-13-29-11-10-22(21)37-28)27(31-20-12-18(14-34)24(35)25(20)36)33-26(19)30-16(3)17-8-6-5-7-9-17/h5-11,13,16,18,20,24-25,34-36H,4,12,14H2,1-3H3,(H2,30,31,33)
• InChIKey: KATHEXCFSJEVGQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 123.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 91559193) is 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1c(NC(C)c2ccccc2)nc(NC2CC(CO)C(O)C2O)c(-c2nc3cnccc3s2)c1C.

What is the InChIKey of 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is KATHEXCFSJEVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-4-19-15(2)23(28-32-21-13-29-11-10-22(21)37-28)27(31-20-12-18(14-34)24(35)25(20)36)33-26(19)30-16(3)17-8-6-5-7-9-17/h5-11,13,16,18,20,24-25,34-36H,4,12,14H2,1-3H3,(H2,30,31,33).

What are the key properties of 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 519.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-ethyl-4-methyl-6-(1-phenylethylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 91559193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).