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

C33H39N7O5 — CID 122527725

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

(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 122527725) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 122527725
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: CCOc1cc2cc(-c3c(C)nc(N[C@H](C)c4ccc(-n5cccn5)cc4C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1
• InChI: InChI=1S/C33H39N7O5/c1-6-44-27-15-21-14-26(45-31(21)20(5)35-27)28-19(4)37-33(39-32(28)38-25-13-22(16-41)29(42)30(25)43)36-18(3)24-9-8-23(12-17(24)2)40-11-7-10-34-40/h7-12,14-15,18,22,25,29-30,41-43H,6,13,16H2,1-5H3,(H2,36,37,38,39)/t18-,22-,25-,29-,30+/m1/s1
• InChIKey: HPBSDMXJSRXOTH-SPMOHIJZSA-N
• XLogP: 4.48
• TPSA: 163.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 122527725) is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

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

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCOc1cc2cc(-c3c(C)nc(N[C@H](C)c4ccc(-n5cccn5)cc4C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.

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

The InChIKey is HPBSDMXJSRXOTH-SPMOHIJZSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-6-44-27-15-21-14-26(45-31(21)20(5)35-27)28-19(4)37-33(39-32(28)38-25-13-22(16-41)29(42)30(25)43)36-18(3)24-9-8-23(12-17(24)2)40-11-7-10-34-40/h7-12,14-15,18,22,25,29-30,41-43H,6,13,16H2,1-5H3,(H2,36,37,38,39)/t18-,22-,25-,29-,30+/m1/s1.

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

(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 613.72 g/mol, XLogP of 4.48, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2-methyl-4-pyrazol-1-ylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 122527725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).