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

C29H45N9O2 — CID 166695235

About (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 166695235) has the molecular formula C29H45N9O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 166695235
• Molecular Formula: C29H45N9O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.37
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-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(C5CCN(C)CC5)CC4)cc3OC)c12
• InChI: InChI=1S/C29H45N9O2/c1-4-5-22(10-15-39)33-28-27-24(34-29(30)35-28)18-32-38(27)19-25-26(40-3)16-21(17-31-25)20-6-13-37(14-7-20)23-8-11-36(2)12-9-23/h16-18,20,22-23,39H,4-15,19H2,1-3H3,(H3,30,33,34,35)/t22-/m0/s1
• InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
• XLogP: 3.10
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	3.10
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-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 166695235) is (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-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-(1-methylpiperidin-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-(1-methylpiperidin-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(C5CCN(C)CC5)CC4)cc3OC)c12.

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

The InChIKey is USHOEMKGQVRKSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H45N9O2/c1-4-5-22(10-15-39)33-28-27-24(34-29(30)35-28)18-32-38(27)19-25-26(40-3)16-21(17-31-25)20-6-13-37(14-7-20)23-8-11-36(2)12-9-23/h16-18,20,22-23,39H,4-15,19H2,1-3H3,(H3,30,33,34,35)/t22-/m0/s1.

What are the key properties of (3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 551.74 g/mol, XLogP of 3.10, 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-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 166695235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).