1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C21H24ClN5O — CID 130253647

About 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130253647) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 130253647
• Molecular Formula: C21H24ClN5O
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.17
• IUPAC Name: 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C/C(=C\C)c1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC
• InChI: InChI=1S/C21H24ClN5O/c1-7-14(8-2)17-11(3)16(22)9-15(19(17)28-6)13(5)27-21-18(12(4)26-27)20(23)24-10-25-21/h7-10,13H,1H2,2-6H3,(H2,23,24,25)/b14-8+
• InChIKey: AKPOKYVFSOJDSS-RIYZIHGNSA-N
• XLogP: 4.89
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 130253647) is 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is C=C/C(=C\C)c1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC.

What is the InChIKey of 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AKPOKYVFSOJDSS-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-7-14(8-2)17-11(3)16(22)9-15(19(17)28-6)13(5)27-21-18(12(4)26-27)20(23)24-10-25-21/h7-10,13H,1H2,2-6H3,(H2,23,24,25)/b14-8+.

What are the key properties of 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 397.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130253647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).