1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H29N7 — CID 137249602

About 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137249602) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 137249602
• Molecular Formula: C22H29N7
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.25
• IUPAC Name: 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CNc1ncnc2c1c(-c1[nH]c3cc(CN(C)C)ccc3c1C)nn2C(C)(C)C
• InChI: InChI=1S/C22H29N7/c1-13-15-9-8-14(11-28(6)7)10-16(15)26-18(13)19-17-20(23-5)24-12-25-21(17)29(27-19)22(2,3)4/h8-10,12,26H,11H2,1-7H3,(H,23,24,25)
• InChIKey: ZBFWSGYGGCRUDC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 137249602) is 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1ncnc2c1c(-c1[nH]c3cc(CN(C)C)ccc3c1C)nn2C(C)(C)C.

What is the InChIKey of 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZBFWSGYGGCRUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-13-15-9-8-14(11-28(6)7)10-16(15)26-18(13)19-17-20(23-5)24-12-25-21(17)29(27-19)22(2,3)4/h8-10,12,26H,11H2,1-7H3,(H,23,24,25).

What are the key properties of 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?

1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 391.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[6-[(dimethylamino)methyl]-3-methyl-1H-indol-2-yl]-N-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137249602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).