tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C27H34F2N6O3 — CID 90163899

IUPACtert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(F)c(CCc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc2)c1F
InChIInChI=1S/C27H34F2N6O3/c1-17-12-22(37-5)24(29)21(23(17)28)7-6-18-13-30-25(31-14-18)33-19-15-32-35(16-19)20-8-10-34(11-9-20)26(36)38-27(2,3)4/h12-16,20H,6-11H2,1-5H3,(H,30,31,33)
InChIKeyQZJUXAQOZGISQA-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90163899) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90163899
Molecular FormulaC27H34F2N6O3
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Nametert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(F)c(CCc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc2)c1F
InChIInChI=1S/C27H34F2N6O3/c1-17-12-22(37-5)24(29)21(23(17)28)7-6-18-13-30-25(31-14-18)33-19-15-32-35(16-19)20-8-10-34(11-9-20)26(36)38-27(2,3)4/h12-16,20H,6-11H2,1-5H3,(H,30,31,33)
InChIKeyQZJUXAQOZGISQA-UHFFFAOYSA-N
XLogP5.37
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 90163899) is tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(C)c(F)c(CCc2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc2)c1F.
What is the InChIKey of tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QZJUXAQOZGISQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-17-12-22(37-5)24(29)21(23(17)28)7-6-18-13-30-25(31-14-18)33-19-15-32-35(16-19)20-8-10-34(11-9-20)26(36)38-27(2,3)4/h12-16,20H,6-11H2,1-5H3,(H,30,31,33).
What are the key properties of tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[2-(2,6-difluoro-3-methoxy-5-methylphenyl)ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90163899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).