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

C31H44N8O3 — CID 165370655

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

(3S)-3-[[5-amino-1-[[3-methoxy-5-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 165370655) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 165370655
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12
• InChI: InChI=1S/C31H44N8O3/c1-3-4-23(5-12-40)35-29-28-25(36-30(32)37-29)19-34-39(28)20-26-27(41-2)15-21(18-33-26)22-16-31(17-22)8-10-38(11-9-31)24-6-13-42-14-7-24/h15-16,18-19,23-24,40H,3-14,17,20H2,1-2H3,(H3,32,35,36,37)/t23-/m0/s1
• InChIKey: UTRIBYAKSLGDQS-QHCPKHFHSA-N
• XLogP: 3.87
• 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	576.75
LogP ≤ 5	3.87
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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 165370655) is (3S)-3-[[5-amino-1-[[3-methoxy-5-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C6CCOCC6)CC5)C4)cc3OC)c12.

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

The InChIKey is UTRIBYAKSLGDQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-3-4-23(5-12-40)35-29-28-25(36-30(32)37-29)19-34-39(28)20-26-27(41-2)15-21(18-33-26)22-16-31(17-22)8-10-38(11-9-31)24-6-13-42-14-7-24/h15-16,18-19,23-24,40H,3-14,17,20H2,1-2H3,(H3,32,35,36,37)/t23-/m0/s1.

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

(3S)-3-[[5-amino-1-[[3-methoxy-5-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 576.75 g/mol, XLogP of 3.87, 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-[7-(oxan-4-yl)-7-azaspiro[3.5]non-2-en-2-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 165370655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).