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

C25H35N7O — CID 46229785

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)nn4C)n3)CC2(C)C)cc1
InChIInChI=1S/C25H35N7O/c1-24(2,3)20-16-22(30(6)29-20)27-21-12-13-26-23(28-21)31-14-15-32(25(4,5)17-31)18-8-10-19(33-7)11-9-18/h8-13,16H,14-15,17H2,1-7H3,(H,26,27,28)
InChIKeyVAYXTORBXXYONA-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.36
Rot. Bonds5

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

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229785) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID46229785
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)nn4C)n3)CC2(C)C)cc1
InChIInChI=1S/C25H35N7O/c1-24(2,3)20-16-22(30(6)29-20)27-21-12-13-26-23(28-21)31-14-15-32(25(4,5)17-31)18-8-10-19(33-7)11-9-18/h8-13,16H,14-15,17H2,1-7H3,(H,26,27,28)
InChIKeyVAYXTORBXXYONA-UHFFFAOYSA-N
XLogP4.36
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229785) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)nn4C)n3)CC2(C)C)cc1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is VAYXTORBXXYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-24(2,3)20-16-22(30(6)29-20)27-21-12-13-26-23(28-21)31-14-15-32(25(4,5)17-31)18-8-10-19(33-7)11-9-18/h8-13,16H,14-15,17H2,1-7H3,(H,26,27,28).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 449.60 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 46229785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).