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

C28H42N8O3 — CID 166685067

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

(3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 166685067) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-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-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 166685067
• Molecular Formula: C28H42N8O3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.34
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
• InChI: InChI=1S/C28H42N8O3/c1-3-4-21(7-12-37)32-27-26-23(33-28(29)34-27)17-31-36(26)18-24-25(38-2)15-20(16-30-24)19-5-10-35(11-6-19)22-8-13-39-14-9-22/h15-17,19,21-22,37H,3-14,18H2,1-2H3,(H3,29,32,33,34)/t21-/m0/s1
• InChIKey: RZRJLAWKPZNKQG-NRFANRHFSA-N
• XLogP: 3.18
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.18
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-[1-(oxan-4-yl)piperidin-4-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-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 166685067) is (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-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-[1-(oxan-4-yl)piperidin-4-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-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12.

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

The InChIKey is RZRJLAWKPZNKQG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-3-4-21(7-12-37)32-27-26-23(33-28(29)34-27)17-31-36(26)18-24-25(38-2)15-20(16-30-24)19-5-10-35(11-6-19)22-8-13-39-14-9-22/h15-17,19,21-22,37H,3-14,18H2,1-2H3,(H3,29,32,33,34)/t21-/m0/s1.

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

(3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 538.70 g/mol, XLogP of 3.18, 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-[1-(oxan-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 166685067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).