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

C29H38FN5O2 — CID 59443337

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)c(F)c3)C(C)(C)C2)n1
InChIInChI=1S/C29H38FN5O2/c1-19-9-10-20(28(2,3)4)15-23(19)31-25-17-26(37-8)33-27(32-25)34-13-14-35(29(5,6)18-34)21-11-12-24(36-7)22(30)16-21/h9-12,15-17H,13-14,18H2,1-8H3,(H,31,32,33)
InChIKeyKHULZGKKTUKUCA-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.09
Rot. Bonds6

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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine (PubChem CID 59443337) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine
PubChem CID59443337
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine
SMILESCOc1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)c(F)c3)C(C)(C)C2)n1
InChIInChI=1S/C29H38FN5O2/c1-19-9-10-20(28(2,3)4)15-23(19)31-25-17-26(37-8)33-27(32-25)34-13-14-35(29(5,6)18-34)21-11-12-24(36-7)22(30)16-21/h9-12,15-17H,13-14,18H2,1-8H3,(H,31,32,33)
InChIKeyKHULZGKKTUKUCA-UHFFFAOYSA-N
XLogP6.09
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
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 N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine (CID 59443337) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine is COc1cc(Nc2cc(C(C)(C)C)ccc2C)nc(N2CCN(c3ccc(OC)c(F)c3)C(C)(C)C2)n1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is KHULZGKKTUKUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-19-9-10-20(28(2,3)4)15-23(19)31-25-17-26(37-8)33-27(32-25)34-13-14-35(29(5,6)18-34)21-11-12-24(36-7)22(30)16-21/h9-12,15-17H,13-14,18H2,1-8H3,(H,31,32,33).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 507.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 59443337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).