2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid

C30H39N5O3 — CID 46229867

IUPAC2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid
SMILESCOc1ccc(N2CCN(c3nc(CC(=O)O)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H39N5O3/c1-20-8-9-21(29(2,3)4)16-25(20)32-26-17-22(18-27(36)37)31-28(33-26)34-14-15-35(30(5,6)19-34)23-10-12-24(38-7)13-11-23/h8-13,16-17H,14-15,18-19H2,1-7H3,(H,36,37)(H,31,32,33)
InChIKeyJVKPLCRMPKTLJT-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.57
Rot. Bonds7

About 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid

2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid (PubChem CID 46229867) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid
PubChem CID46229867
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid
SMILESCOc1ccc(N2CCN(c3nc(CC(=O)O)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C30H39N5O3/c1-20-8-9-21(29(2,3)4)16-25(20)32-26-17-22(18-27(36)37)31-28(33-26)34-14-15-35(30(5,6)19-34)23-10-12-24(38-7)13-11-23/h8-13,16-17H,14-15,18-19H2,1-7H3,(H,36,37)(H,31,32,33)
InChIKeyJVKPLCRMPKTLJT-UHFFFAOYSA-N
XLogP5.57
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.57
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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Related Compounds

N-(5-tert-butyl-2-methylphenyl)-6-[2-(dimethylamino)ethoxy]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 25024968
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
CID 25025157
6-N-(5-tert-butyl-2-methylphenyl)-4-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-N-methylpyrimidine-4,6-diamine
CID 25025158
[6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
CID 46216736
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 46229738
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-(methylsulfonylmethyl)pyrimidin-4-amine
CID 46229829
6-(5-Tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylic acid
CID 46229831
Methyl 6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxylate
CID 46229868
6-(5-tert-butyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 46229900
6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 46229901
N-(5-tert-butyl-2-methylphenyl)-6-methoxy-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 46229902
4-N-(2,5-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 57397799

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid (CID 46229867) is 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid is COc1ccc(N2CCN(c3nc(CC(=O)O)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1.
What is the InChIKey of 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid?
The InChIKey is JVKPLCRMPKTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-20-8-9-21(29(2,3)4)16-25(20)32-26-17-22(18-27(36)37)31-28(33-26)34-14-15-35(30(5,6)19-34)23-10-12-24(38-7)13-11-23/h8-13,16-17H,14-15,18-19H2,1-7H3,(H,36,37)(H,31,32,33).
What are the key properties of 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid?
2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid has a molecular weight of 517.67 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 46229867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).