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

C22H28F2N6O3S — CID 90365988

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

(1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90365988) has the molecular formula C22H28F2N6O3S and a molecular weight of 494.57 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 90365988
• Molecular Formula: C22H28F2N6O3S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.19
• IUPAC Name: (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: CCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(F)F)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C22H28F2N6O3S/c1-4-33-8-7-26-22-27-10(2)15(21-29-16-11(3)25-6-5-14(16)34-21)20(30-22)28-13-9-12(19(23)24)17(31)18(13)32/h5-6,12-13,17-19,31-32H,4,7-9H2,1-3H3,(H2,26,27,28,30)/t12-,13+,17+,18-/m0/s1
• InChIKey: SFNGJCVHNFSWED-DECQCQTCSA-N
• XLogP: 3.00
• TPSA: 125.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90365988) is (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[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,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(F)F)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is SFNGJCVHNFSWED-DECQCQTCSA-N. The full InChI is InChI=1S/C22H28F2N6O3S/c1-4-33-8-7-26-22-27-10(2)15(21-29-16-11(3)25-6-5-14(16)34-21)20(30-22)28-13-9-12(19(23)24)17(31)18(13)32/h5-6,12-13,17-19,31-32H,4,7-9H2,1-3H3,(H2,26,27,28,30)/t12-,13+,17+,18-/m0/s1.

What are the key properties of (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

(1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 494.57 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5R)-3-(difluoromethyl)-5-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90365988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).