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

C27H32N6O3S — CID 126495608

IUPACtert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C27H32N6O3S/c1-17-23(20-8-6-7-9-21(20)35-5)24-22(37-17)15-28-25(31-24)30-18-14-29-33(16-18)19-10-12-32(13-11-19)26(34)36-27(2,3)4/h6-9,14-16,19H,10-13H2,1-5H3,(H,28,30,31)
InChIKeyXXQGFLQVQLPDRB-UHFFFAOYSA-N
MW520.66 g/mol
LogP6.19
Rot. Bonds5

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

tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495608) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(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-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID126495608
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Nametert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1c(C)sc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
InChIInChI=1S/C27H32N6O3S/c1-17-23(20-8-6-7-9-21(20)35-5)24-22(37-17)15-28-25(31-24)30-18-14-29-33(16-18)19-10-12-32(13-11-19)26(34)36-27(2,3)4/h6-9,14-16,19H,10-13H2,1-5H3,(H,28,30,31)
InChIKeyXXQGFLQVQLPDRB-UHFFFAOYSA-N
XLogP6.19
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.19
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-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-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495608) is tert-butyl 4-[4-[[7-(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-(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-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccccc1-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-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XXQGFLQVQLPDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-17-23(20-8-6-7-9-21(20)35-5)24-22(37-17)15-28-25(31-24)30-18-14-29-33(16-18)19-10-12-32(13-11-19)26(34)36-27(2,3)4/h6-9,14-16,19H,10-13H2,1-5H3,(H,28,30,31).
What are the key properties of tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 6.19, 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-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).