2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine

C28H31FN6OS — CID 122632202

IUPAC2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine
SMILESCCCCOc1ccc(CN2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4cncs4)n3)CC2)cc1
InChIInChI=1S/C28H31FN6OS/c1-2-3-16-36-24-10-4-21(5-11-24)19-34-12-14-35(15-13-34)28-32-25(26-18-30-20-37-26)17-27(33-28)31-23-8-6-22(29)7-9-23/h4-11,17-18,20H,2-3,12-16,19H2,1H3,(H,31,32,33)
InChIKeyJTFHTEBMAICTOJ-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.98
Rot. Bonds10

About 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine

2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine (PubChem CID 122632202) has the molecular formula C28H31FN6OS and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine
PubChem CID122632202
Molecular FormulaC28H31FN6OS
Molecular Weight518.66 g/mol
Exact Mass518.23
IUPAC Name2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine
SMILESCCCCOc1ccc(CN2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4cncs4)n3)CC2)cc1
InChIInChI=1S/C28H31FN6OS/c1-2-3-16-36-24-10-4-21(5-11-24)19-34-12-14-35(15-13-34)28-32-25(26-18-30-20-37-26)17-27(33-28)31-23-8-6-22(29)7-9-23/h4-11,17-18,20H,2-3,12-16,19H2,1H3,(H,31,32,33)
InChIKeyJTFHTEBMAICTOJ-UHFFFAOYSA-N
XLogP5.98
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine?
The IUPAC name of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine (CID 122632202) is 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine is CCCCOc1ccc(CN2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4cncs4)n3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine?
The InChIKey is JTFHTEBMAICTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6OS/c1-2-3-16-36-24-10-4-21(5-11-24)19-34-12-14-35(15-13-34)28-32-25(26-18-30-20-37-26)17-27(33-28)31-23-8-6-22(29)7-9-23/h4-11,17-18,20H,2-3,12-16,19H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine?
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine has a molecular weight of 518.66 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).