4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol

C33H47N5O3 — CID 46229972

IUPAC4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIInChI=1S/C33H47N5O3/c1-23-10-11-24(31(2,3)4)20-27(23)34-28-21-29(41-19-16-33(7,8)39)36-30(35-28)37-17-18-38(32(5,6)22-37)25-12-14-26(40-9)15-13-25/h10-15,20-21,39H,16-19,22H2,1-9H3,(H,34,35,36)
InChIKeyRESMEGHVZUQQTC-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.48
Rot. Bonds9

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

4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol (PubChem CID 46229972) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol
PubChem CID46229972
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Name4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol
SMILESCOc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1
InChIInChI=1S/C33H47N5O3/c1-23-10-11-24(31(2,3)4)20-27(23)34-28-21-29(41-19-16-33(7,8)39)36-30(35-28)37-17-18-38(32(5,6)22-37)25-12-14-26(40-9)15-13-25/h10-15,20-21,39H,16-19,22H2,1-9H3,(H,34,35,36)
InChIKeyRESMEGHVZUQQTC-UHFFFAOYSA-N
XLogP6.48
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.48
H-Bond Donors ≤ 52
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 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol (CID 46229972) is 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCCC(C)(C)O)n3)CC2(C)C)cc1.
What is the InChIKey of 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
The InChIKey is RESMEGHVZUQQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O3/c1-23-10-11-24(31(2,3)4)20-27(23)34-28-21-29(41-19-16-33(7,8)39)36-30(35-28)37-17-18-38(32(5,6)22-37)25-12-14-26(40-9)15-13-25/h10-15,20-21,39H,16-19,22H2,1-9H3,(H,34,35,36).
What are the key properties of 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol?
4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol has a molecular weight of 561.77 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 46229972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).