N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide

C25H29N7O3 — CID 56602779

About N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide

N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide (PubChem CID 56602779) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide
• PubChem CID: 56602779
• Molecular Formula: C25H29N7O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide
• SMILES: COCCOc1ccnc(C(=O)NCC(C)(C)n2nc(-c3ccc(C)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C25H29N7O3/c1-16-5-7-17(8-6-16)21-20-22(26)29-15-30-23(20)32(31-21)25(2,3)14-28-24(33)19-13-18(9-10-27-19)35-12-11-34-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,33)(H2,26,29,30)
• InChIKey: ITYMWWIPZAFEJL-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide (CID 56602779) is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide is COCCOc1ccnc(C(=O)NCC(C)(C)n2nc(-c3ccc(C)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide?

The InChIKey is ITYMWWIPZAFEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16-5-7-17(8-6-16)21-20-22(26)29-15-30-23(20)32(31-21)25(2,3)14-28-24(33)19-13-18(9-10-27-19)35-12-11-34-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,33)(H2,26,29,30).

What are the key properties of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide?

N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(2-methoxyethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 56602779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).