1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C22H26N4OS — CID 67432967

IUPAC1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(C(C)(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C22H26N4OS/c1-14-10-15(17-13-24-19(28-17)22(27)7-5-8-22)12-16(11-14)25-20-23-9-6-18(26-20)21(2,3)4/h6,9-13,27H,5,7-8H2,1-4H3,(H,23,25,26)
InChIKeyCHHVBVXIWUUQFI-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.32
Rot. Bonds4

About 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67432967) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67432967
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1cc(Nc2nccc(C(C)(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
InChIInChI=1S/C22H26N4OS/c1-14-10-15(17-13-24-19(28-17)22(27)7-5-8-22)12-16(11-14)25-20-23-9-6-18(26-20)21(2,3)4/h6,9-13,27H,5,7-8H2,1-4H3,(H,23,25,26)
InChIKeyCHHVBVXIWUUQFI-UHFFFAOYSA-N
XLogP5.32
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67432967) is 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1cc(Nc2nccc(C(C)(C)C)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.
What is the InChIKey of 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is CHHVBVXIWUUQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14-10-15(17-13-24-19(28-17)22(27)7-5-8-22)12-16(11-14)25-20-23-9-6-18(26-20)21(2,3)4/h6,9-13,27H,5,7-8H2,1-4H3,(H,23,25,26).
What are the key properties of 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 394.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67432967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).