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

C29H40N6O — CID 70288325

IUPAC6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nc(CN)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C29H40N6O/c1-20-8-9-21(28(2,3)4)16-25(20)32-26-17-22(18-30)31-27(33-26)34-14-15-35(29(5,6)19-34)23-10-12-24(36-7)13-11-23/h8-13,16-17H,14-15,18-19,30H2,1-7H3,(H,31,32,33)
InChIKeyYKCWSHIOYLHCBF-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.40
Rot. Bonds6

About 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 70288325) has the molecular formula C29H40N6O and a molecular weight of 488.68 g/mol. Its IUPAC name is 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID70288325
Molecular FormulaC29H40N6O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nc(CN)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C29H40N6O/c1-20-8-9-21(28(2,3)4)16-25(20)32-26-17-22(18-30)31-27(33-26)34-14-15-35(29(5,6)19-34)23-10-12-24(36-7)13-11-23/h8-13,16-17H,14-15,18-19,30H2,1-7H3,(H,31,32,33)
InChIKeyYKCWSHIOYLHCBF-UHFFFAOYSA-N
XLogP5.40
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 70288325) is 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nc(CN)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1.
What is the InChIKey of 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is YKCWSHIOYLHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O/c1-20-8-9-21(28(2,3)4)16-25(20)32-26-17-22(18-30)31-27(33-26)34-14-15-35(29(5,6)19-34)23-10-12-24(36-7)13-11-23/h8-13,16-17H,14-15,18-19,30H2,1-7H3,(H,31,32,33).
What are the key properties of 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 488.68 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 70288325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).