(1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

C30H35ClF3N5O6 — CID 162322869

About (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 162322869) has the molecular formula C30H35ClF3N5O6 and a molecular weight of 654.09 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
• PubChem CID: 162322869
• Molecular Formula: C30H35ClF3N5O6
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.22
• IUPAC Name: (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
• SMILES: CCOc1cc2cc(-c3c(C)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3N[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
• InChI: InChI=1S/C30H34F3N5O6.ClH/c1-5-42-23-12-18-11-22(43-27(18)16(4)34-23)24-15(3)36-29(38-28(24)37-25-19(13-39)10-21(40)26(25)41)35-14(2)17-6-8-20(9-7-17)44-30(31,32)33;/h6-9,11-12,14,19,21,25-26,39-41H,5,10,13H2,1-4H3,(H2,35,36,37,38);1H/t14-,19+,21-,25-,26-;/m1./s1
• InChIKey: CZKNVAOZMZZLAN-ZXFXUJBASA-N
• XLogP: 5.31
• TPSA: 155.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The IUPAC name of (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 162322869) is (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

What is the SMILES notation for (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The canonical SMILES for (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is CCOc1cc2cc(-c3c(C)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3N[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3O)oc2c(C)n1.Cl.

What is the InChIKey of (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

The InChIKey is CZKNVAOZMZZLAN-ZXFXUJBASA-N. The full InChI is InChI=1S/C30H34F3N5O6.ClH/c1-5-42-23-12-18-11-22(43-27(18)16(4)34-23)24-15(3)36-29(38-28(24)37-25-19(13-39)10-21(40)26(25)41)35-14(2)17-6-8-20(9-7-17)44-30(31,32)33;/h6-9,11-12,14,19,21,25-26,39-41H,5,10,13H2,1-4H3,(H2,35,36,37,38);1H/t14-,19+,21-,25-,26-;/m1./s1.

What are the key properties of (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?

(1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 654.09 g/mol, XLogP of 5.31, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 162322869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).