1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol

C21H23FN4OS — CID 141308931

IUPAC1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol
SMILESCc1cc(Nc2ncc(F)cn2)cc(-c2cnc(C3(O)CCC(C)CC3)s2)c1
InChIInChI=1S/C21H23FN4OS/c1-13-3-5-21(27,6-4-13)19-23-12-18(28-19)15-7-14(2)8-17(9-15)26-20-24-10-16(22)11-25-20/h7-13,27H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyHVUMKIFJIVLONY-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.19
Rot. Bonds4

About 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol

1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol (PubChem CID 141308931) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol
PubChem CID141308931
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol
SMILESCc1cc(Nc2ncc(F)cn2)cc(-c2cnc(C3(O)CCC(C)CC3)s2)c1
InChIInChI=1S/C21H23FN4OS/c1-13-3-5-21(27,6-4-13)19-23-12-18(28-19)15-7-14(2)8-17(9-15)26-20-24-10-16(22)11-25-20/h7-13,27H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyHVUMKIFJIVLONY-UHFFFAOYSA-N
XLogP5.19
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol (CID 141308931) is 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol is Cc1cc(Nc2ncc(F)cn2)cc(-c2cnc(C3(O)CCC(C)CC3)s2)c1.
What is the InChIKey of 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol?
The InChIKey is HVUMKIFJIVLONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-13-3-5-21(27,6-4-13)19-23-12-18(28-19)15-7-14(2)8-17(9-15)26-20-24-10-16(22)11-25-20/h7-13,27H,3-6H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol?
1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol has a molecular weight of 398.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[(5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 141308931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).