tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C25H30FN5O3S2 — CID 123441853

IUPACtert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1nc(SC)nc(NC2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H30FN5O3S2/c1-25(2,3)34-24(32)31-12-6-7-17(13-31)27-20-19(21(33-4)30-23(29-20)35-5)22-28-18(14-36-22)15-8-10-16(26)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,27,29,30)
InChIKeyBWWZCDYISLTZDO-UHFFFAOYSA-N
MW531.68 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 123441853) has the molecular formula C25H30FN5O3S2 and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID123441853
Molecular FormulaC25H30FN5O3S2
Molecular Weight531.68 g/mol
Exact Mass531.18
IUPAC Nametert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1nc(SC)nc(NC2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H30FN5O3S2/c1-25(2,3)34-24(32)31-12-6-7-17(13-31)27-20-19(21(33-4)30-23(29-20)35-5)22-28-18(14-36-22)15-8-10-16(26)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,27,29,30)
InChIKeyBWWZCDYISLTZDO-UHFFFAOYSA-N
XLogP5.95
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 123441853) is tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate is COc1nc(SC)nc(NC2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BWWZCDYISLTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S2/c1-25(2,3)34-24(32)31-12-6-7-17(13-31)27-20-19(21(33-4)30-23(29-20)35-5)22-28-18(14-36-22)15-8-10-16(26)11-9-15/h8-11,14,17H,6-7,12-13H2,1-5H3,(H,27,29,30).
What are the key properties of tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).