1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H28N6O — CID 146508340

About 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146508340) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 146508340
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CC(=C)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H28N6O/c1-3-18(2)31-20-11-13-21(14-12-20)33-27-24(26(28)29-17-30-27)25(32-33)19-9-15-23(16-10-19)34-22-7-5-4-6-8-22/h3-10,15-17,20-21,31H,1-2,11-14H2,(H2,28,29,30)
• InChIKey: SJKNOQAIQPLYJA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146508340) is 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C=CC(=C)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is SJKNOQAIQPLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-18(2)31-20-11-13-21(14-12-20)33-27-24(26(28)29-17-30-27)25(32-33)19-9-15-23(16-10-19)34-22-7-5-4-6-8-22/h3-10,15-17,20-21,31H,1-2,11-14H2,(H2,28,29,30).

What are the key properties of 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 452.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146508340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).