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

C25H27FN6O3S — CID 126495577

IUPACethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cc(Nc3ncc4sc(C)c(-c5ccc(F)cc5OC)c4n3)cn2)CC1
InChIInChI=1S/C25H27FN6O3S/c1-4-35-25(33)31-9-7-18(8-10-31)32-14-17(12-28-32)29-24-27-13-21-23(30-24)22(15(2)36-21)19-6-5-16(26)11-20(19)34-3/h5-6,11-14,18H,4,7-10H2,1-3H3,(H,27,29,30)
InChIKeyQUJSSQYSFOQXPH-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.55
Rot. Bonds6

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

ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126495577) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID126495577
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Nameethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cc(Nc3ncc4sc(C)c(-c5ccc(F)cc5OC)c4n3)cn2)CC1
InChIInChI=1S/C25H27FN6O3S/c1-4-35-25(33)31-9-7-18(8-10-31)32-14-17(12-28-32)29-24-27-13-21-23(30-24)22(15(2)36-21)19-6-5-16(26)11-20(19)34-3/h5-6,11-14,18H,4,7-10H2,1-3H3,(H,27,29,30)
InChIKeyQUJSSQYSFOQXPH-UHFFFAOYSA-N
XLogP5.55
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 126495577) is ethyl 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 ethyl 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 ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2cc(Nc3ncc4sc(C)c(-c5ccc(F)cc5OC)c4n3)cn2)CC1.
What is the InChIKey of ethyl 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 QUJSSQYSFOQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-4-35-25(33)31-9-7-18(8-10-31)32-14-17(12-28-32)29-24-27-13-21-23(30-24)22(15(2)36-21)19-6-5-16(26)11-20(19)34-3/h5-6,11-14,18H,4,7-10H2,1-3H3,(H,27,29,30).
What are the key properties of ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
ethyl 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 510.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 126495577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).