N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C24H28F3N9O — CID 56932465

About N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 56932465) has the molecular formula C24H28F3N9O and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 56932465
• Molecular Formula: C24H28F3N9O
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CN(C)CCCn1cc(Nc2ncc3cnn(Cc4c(F)c(F)cc(N5CCOCC5)c4F)c3n2)cn1
• InChI: InChI=1S/C24H28F3N9O/c1-33(2)4-3-5-35-14-17(13-29-35)31-24-28-11-16-12-30-36(23(16)32-24)15-18-21(26)19(25)10-20(22(18)27)34-6-8-37-9-7-34/h10-14H,3-9,15H2,1-2H3,(H,28,31,32)
• InChIKey: YQXJKGGMDCZQLK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 89.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 56932465) is N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is CN(C)CCCn1cc(Nc2ncc3cnn(Cc4c(F)c(F)cc(N5CCOCC5)c4F)c3n2)cn1.

What is the InChIKey of N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is YQXJKGGMDCZQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N9O/c1-33(2)4-3-5-35-14-17(13-29-35)31-24-28-11-16-12-30-36(23(16)32-24)15-18-21(26)19(25)10-20(22(18)27)34-6-8-37-9-7-34/h10-14H,3-9,15H2,1-2H3,(H,28,31,32).

What are the key properties of N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?

N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 515.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 56932465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).