6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H32N6O2 — CID 146171807

About 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146171807) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 146171807
• Molecular Formula: C23H32N6O2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.26
• IUPAC Name: 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCC[C@H](CCOC)Oc1nc(N)c2cnn(Cc3ccc(N4CCCC4)cc3)c2n1
• InChI: InChI=1S/C23H32N6O2/c1-3-6-19(11-14-30-2)31-23-26-21(24)20-15-25-29(22(20)27-23)16-17-7-9-18(10-8-17)28-12-4-5-13-28/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
• InChIKey: RSGCNRUNHSFLKT-LJQANCHMSA-N
• XLogP: 3.64
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146171807) is 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCC[C@H](CCOC)Oc1nc(N)c2cnn(Cc3ccc(N4CCCC4)cc3)c2n1.

What is the InChIKey of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RSGCNRUNHSFLKT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-6-19(11-14-30-2)31-23-26-21(24)20-15-25-29(22(20)27-23)16-17-7-9-18(10-8-17)28-12-4-5-13-28/h7-10,15,19H,3-6,11-14,16H2,1-2H3,(H2,24,26,27)/t19-/m1/s1.

What are the key properties of 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 424.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).