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

C28H43N9O2 — CID 156813481

About (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 156813481) has the molecular formula C28H43N9O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 156813481
• Molecular Formula: C28H43N9O2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.35
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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(C5CCNCC5)CC4)cc3OC)c12
• InChI: InChI=1S/C28H43N9O2/c1-3-4-21(9-14-38)33-27-26-23(34-28(29)35-27)17-32-37(26)18-24-25(39-2)15-20(16-31-24)19-7-12-36(13-8-19)22-5-10-30-11-6-22/h15-17,19,21-22,30,38H,3-14,18H2,1-2H3,(H3,29,33,34,35)/t21-/m0/s1
• InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
• XLogP: 2.75
• TPSA: 139.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 156813481) is (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-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(C5CCNCC5)CC4)cc3OC)c12.

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

The InChIKey is JHURDFGCCPFPTN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H43N9O2/c1-3-4-21(9-14-38)33-27-26-23(34-28(29)35-27)17-32-37(26)18-24-25(39-2)15-20(16-31-24)19-7-12-36(13-8-19)22-5-10-30-11-6-22/h15-17,19,21-22,30,38H,3-14,18H2,1-2H3,(H3,29,33,34,35)/t21-/m0/s1.

What are the key properties of (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-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-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 537.71 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 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-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 156813481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).