(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

C22H27ClF3N5O4 — CID 70688517

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

(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 70688517) has the molecular formula C22H27ClF3N5O4 and a molecular weight of 517.94 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
• PubChem CID: 70688517
• Molecular Formula: C22H27ClF3N5O4
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.17
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
• SMILES: CCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.Cl
• InChI: InChI=1S/C22H26F3N5O4.ClH/c1-3-13-4-11-6-15(34-16(11)7-26-13)17-10(2)28-21(27-9-22(23,24)25)30-20(17)29-14-5-12(8-31)18(32)19(14)33;/h4,6-7,12,14,18-19,31-33H,3,5,8-9H2,1-2H3,(H2,27,28,29,30);1H/t12-,14-,18-,19+;/m1./s1
• InChIKey: CREIQTKPMPLEGY-PGOKOTCUSA-N
• XLogP: 3.07
• TPSA: 136.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 70688517) is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is CCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.Cl.

What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The InChIKey is CREIQTKPMPLEGY-PGOKOTCUSA-N. The full InChI is InChI=1S/C22H26F3N5O4.ClH/c1-3-13-4-11-6-15(34-16(11)7-26-13)17-10(2)28-21(27-9-22(23,24)25)30-20(17)29-14-5-12(8-31)18(32)19(14)33;/h4,6-7,12,14,18-19,31-33H,3,5,8-9H2,1-2H3,(H2,27,28,29,30);1H/t12-,14-,18-,19+;/m1./s1.

What are the key properties of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 517.94 g/mol, XLogP of 3.07, 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-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70688517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).