(3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

C31H46N8O3 — CID 166684861

About (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

(3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 166684861) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 166684861
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
• InChI: InChI=1S/C31H46N8O3/c1-3-4-23(7-12-40)35-29-28-25(36-30(32)37-29)17-34-39(28)18-26-27(41-2)15-22(16-33-26)21-5-10-31(11-6-21)19-38(20-31)24-8-13-42-14-9-24/h15-17,21,23-24,40H,3-14,18-20H2,1-2H3,(H3,32,35,36,37)/t23-/m0/s1
• InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
• XLogP: 3.96
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The IUPAC name of (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 166684861) is (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

What is the SMILES notation for (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The canonical SMILES for (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12.

What is the InChIKey of (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The InChIKey is XESJWGJLVUUJSX-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-3-4-23(7-12-40)35-29-28-25(36-30(32)37-29)17-34-39(28)18-26-27(41-2)15-22(16-33-26)21-5-10-31(11-6-21)19-38(20-31)24-8-13-42-14-9-24/h15-17,21,23-24,40H,3-14,18-20H2,1-2H3,(H3,32,35,36,37)/t23-/m0/s1.

What are the key properties of (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

(3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 578.76 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 166684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).