(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride

C30H36ClF2N5O5 — CID 162332626

About (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 162332626) has the molecular formula C30H36ClF2N5O5 and a molecular weight of 620.10 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
• PubChem CID: 162332626
• Molecular Formula: C30H36ClF2N5O5
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride
• SMILES: CCOc1cc2cc(-c3c(C)nc(NCc4c(F)cccc4F)nc3N[C@@H]3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
• InChI: InChI=1S/C30H35F2N5O5.ClH/c1-6-41-23-11-16-10-22(42-27(16)15(3)34-23)24-14(2)35-29(33-13-17-19(31)8-7-9-20(17)32)37-28(24)36-21-12-18(30(4,5)40)25(38)26(21)39;/h7-11,18,21,25-26,38-40H,6,12-13H2,1-5H3,(H2,33,35,36,37);1H/t18-,21+,25+,26-;/m0./s1
• InChIKey: SZFZSRLDHXFRDS-MQLPCGPBSA-N
• XLogP: 4.91
• TPSA: 145.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The IUPAC name of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride (CID 162332626) is (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The canonical SMILES for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride is CCOc1cc2cc(-c3c(C)nc(NCc4c(F)cccc4F)nc3N[C@@H]3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl.

What is the InChIKey of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

The InChIKey is SZFZSRLDHXFRDS-MQLPCGPBSA-N. The full InChI is InChI=1S/C30H35F2N5O5.ClH/c1-6-41-23-11-16-10-22(42-27(16)15(3)34-23)24-14(2)35-29(33-13-17-19(31)8-7-9-20(17)32)37-28(24)36-21-12-18(30(4,5)40)25(38)26(21)39;/h7-11,18,21,25-26,38-40H,6,12-13H2,1-5H3,(H2,33,35,36,37);1H/t18-,21+,25+,26-;/m0./s1.

What are the key properties of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride?

(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 620.10 g/mol, XLogP of 4.91, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 162332626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).