3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide

C28H40N10O — CID 25069837

About 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 25069837) has the molecular formula C28H40N10O and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
• PubChem CID: 25069837
• Molecular Formula: C28H40N10O
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.34
• IUPAC Name: 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nn(C)c2nc(NCCCCN(C)C)ncc12
• InChI: InChI=1S/C28H40N10O/c1-18-11-12-19(31-26(39)22-16-23(28(2,3)4)34-37(22)7)15-21(18)32-24-20-17-30-27(33-25(20)38(8)35-24)29-13-9-10-14-36(5)6/h11-12,15-17H,9-10,13-14H2,1-8H3,(H,31,39)(H,32,35)(H,29,30,33)
• InChIKey: RLIKSJBCAQJGQY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 117.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide (CID 25069837) is 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1nn(C)c2nc(NCCCCN(C)C)ncc12.

What is the InChIKey of 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?

The InChIKey is RLIKSJBCAQJGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N10O/c1-18-11-12-19(31-26(39)22-16-23(28(2,3)4)34-37(22)7)15-21(18)32-24-20-17-30-27(33-25(20)38(8)35-24)29-13-9-10-14-36(5)6/h11-12,15-17H,9-10,13-14H2,1-8H3,(H,31,39)(H,32,35)(H,29,30,33).

What are the key properties of 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide?

3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 532.70 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[3-[[6-[4-(dimethylamino)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 25069837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).