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

C29H39N5O2 — CID 46216736

IUPAC[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
SMILESCOc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-20-8-9-21(28(2,3)4)16-25(20)31-26-17-22(18-35)30-27(32-26)33-14-15-34(29(5,6)19-33)23-10-12-24(36-7)13-11-23/h8-13,16-17,35H,14-15,18-19H2,1-7H3,(H,30,31,32)
InChIKeyFLBXIJDIUDDQJW-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.43
Rot. Bonds6

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

[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol (PubChem CID 46216736) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol.

Molecular Properties

Compound Name[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
PubChem CID46216736
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol
SMILESCOc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-20-8-9-21(28(2,3)4)16-25(20)31-26-17-22(18-35)30-27(32-26)33-14-15-34(29(5,6)19-33)23-10-12-24(36-7)13-11-23/h8-13,16-17,35H,14-15,18-19H2,1-7H3,(H,30,31,32)
InChIKeyFLBXIJDIUDDQJW-UHFFFAOYSA-N
XLogP5.43
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.43
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-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol?
The IUPAC name of [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol (CID 46216736) is [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol.
What is the SMILES notation for [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol?
The canonical SMILES for [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol is COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1.
What is the InChIKey of [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol?
The InChIKey is FLBXIJDIUDDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-8-9-21(28(2,3)4)16-25(20)31-26-17-22(18-35)30-27(32-26)33-14-15-34(29(5,6)19-33)23-10-12-24(36-7)13-11-23/h8-13,16-17,35H,14-15,18-19H2,1-7H3,(H,30,31,32).
What are the key properties of [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol?
[6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol has a molecular weight of 489.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-tert-butyl-2-methylanilino)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]methanol is sourced from PubChem (CID 46216736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).