N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C30H38N6O — CID 46884648

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 46884648) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 46884648
• Molecular Formula: C30H38N6O
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.31
• IUPAC Name: N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]ccc4n3)CC2(C)C)cc1
• InChI: InChI=1S/C30H38N6O/c1-20-8-9-21(29(2,3)4)18-25(20)32-27-26-24(14-15-31-26)33-28(34-27)35-16-17-36(30(5,6)19-35)22-10-12-23(37-7)13-11-22/h8-15,18,31H,16-17,19H2,1-7H3,(H,32,33,34)
• InChIKey: UEQAIEGJMRTKEC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 46884648) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4[nH]ccc4n3)CC2(C)C)cc1.

What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is UEQAIEGJMRTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-20-8-9-21(29(2,3)4)18-25(20)32-27-26-24(14-15-31-26)33-28(34-27)35-16-17-36(30(5,6)19-35)22-10-12-23(37-7)13-11-22/h8-15,18,31H,16-17,19H2,1-7H3,(H,32,33,34).

What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 498.68 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46884648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).