tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C27H31FN6O3S — CID 126495611

IUPACtert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C27H31FN6O3S/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32)
InChIKeyYKHAQCODXASDOT-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495611) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID126495611
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Nametert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C27H31FN6O3S/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32)
InChIKeyYKHAQCODXASDOT-UHFFFAOYSA-N
XLogP6.33
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495611) is tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YKHAQCODXASDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).