1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C₃₀H₂₉N₅O₃ — CID 72695244

About 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695244) has the molecular formula C₃₀H₂₉N₅O₃ and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72695244
• Molecular Formula: C₃₀H₂₉N₅O₃
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1cccc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)c1
• InChI: InChI=1S/C30H29N5O3/c1-36-24-9-4-6-20(16-24)18-37-25-10-5-11-26(17-25)38-23-14-12-21(13-15-23)28-27-29(31)32-19-33-30(27)35(34-28)22-7-2-3-8-22/h4-6,9-17,19,22H,2-3,7-8,18H2,1H3,(H2,31,32,33)
• InChIKey: LXCNPFXNZXTAON-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695244) is 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)c1.

What is the InChIKey of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LXCNPFXNZXTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-36-24-9-4-6-20(16-24)18-37-25-10-5-11-26(17-25)38-23-14-12-21(13-15-23)28-27-29(31)32-19-33-30(27)35(34-28)22-7-2-3-8-22/h4-6,9-17,19,22H,2-3,7-8,18H2,1H3,(H2,31,32,33).

What are the key properties of 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 507.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[3-[(3-methoxyphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72695244 — identifiers, structure, computed properties (public domain)

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