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

C28H34N6O3S — CID 135252348

IUPACtert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C28H34N6O3S/c1-17-7-8-21(22(13-17)36-6)24-18(2)38-23-15-29-26(32-25(23)24)31-19-14-30-34(16-19)20-9-11-33(12-10-20)27(35)37-28(3,4)5/h7-8,13-16,20H,9-12H2,1-6H3,(H,29,31,32)
InChIKeyRDKAFOYOBNDIMM-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.50
Rot. Bonds5

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

tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 135252348) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID135252348
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Nametert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C28H34N6O3S/c1-17-7-8-21(22(13-17)36-6)24-18(2)38-23-15-29-26(32-25(23)24)31-19-14-30-34(16-19)20-9-11-33(12-10-20)27(35)37-28(3,4)5/h7-8,13-16,20H,9-12H2,1-6H3,(H,29,31,32)
InChIKeyRDKAFOYOBNDIMM-UHFFFAOYSA-N
XLogP6.50
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.50
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-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 135252348) is tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-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-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(C)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-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RDKAFOYOBNDIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-17-7-8-21(22(13-17)36-6)24-18(2)38-23-15-29-26(32-25(23)24)31-19-14-30-34(16-19)20-9-11-33(12-10-20)27(35)37-28(3,4)5/h7-8,13-16,20H,9-12H2,1-6H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[7-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 6.50, 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-(2-methoxy-4-methylphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135252348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).