[3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol

C28H34ClN5O5 — CID 166717001

About [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol

[3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol (PubChem CID 166717001) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol.

Molecular Properties

• Compound Name: [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol
• PubChem CID: 166717001
• Molecular Formula: C28H34ClN5O5
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.22
• IUPAC Name: [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol
• SMILES: CC1(C)O[C@@H]2[C@@H](COc3cccc(CO)c3)OC[C@@]2(n2ncc3c(N4CC5(CCCCC5)C4)nc(Cl)nc32)O1
• InChI: InChI=1S/C28H34ClN5O5/c1-26(2)38-22-21(14-36-19-8-6-7-18(11-19)13-35)37-17-28(22,39-26)34-24-20(12-30-34)23(31-25(29)32-24)33-15-27(16-33)9-4-3-5-10-27/h6-8,11-12,21-22,35H,3-5,9-10,13-17H2,1-2H3/t21-,22-,28-/m1/s1
• InChIKey: ZHXRYCUPYYKCKW-DQCZWYHMSA-N
• XLogP: 4.02
• TPSA: 103.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol?

The IUPAC name of [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol (CID 166717001) is [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol.

What is the SMILES notation for [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol?

The canonical SMILES for [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol is CC1(C)O[C@@H]2[C@@H](COc3cccc(CO)c3)OC[C@@]2(n2ncc3c(N4CC5(CCCCC5)C4)nc(Cl)nc32)O1.

What is the InChIKey of [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol?

The InChIKey is ZHXRYCUPYYKCKW-DQCZWYHMSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-26(2)38-22-21(14-36-19-8-6-7-18(11-19)13-35)37-17-28(22,39-26)34-24-20(12-30-34)23(31-25(29)32-24)33-15-27(16-33)9-4-3-5-10-27/h6-8,11-12,21-22,35H,3-5,9-10,13-17H2,1-2H3/t21-,22-,28-/m1/s1.

What are the key properties of [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol?

[3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol has a molecular weight of 556.06 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3aR,6R,6aR)-3a-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy]phenyl]methanol is sourced from PubChem (CID 166717001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).