tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H39F2N9O4 — CID 146510054

IUPACtert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2ncnc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C36H39F2N9O4/c1-22-16-24(6-9-27(22)49-30-17-29-40-20-43-47(29)21-42-30)44-33-31-26(39-19-41-33)8-7-25(32(31)50-28-12-13-45(5)18-36(28,37)38)23-10-14-46(15-11-23)34(48)51-35(2,3)4/h6-10,16-17,19-21,28H,11-15,18H2,1-5H3,(H,39,41,44)/t28-/m1/s1
InChIKeyBDEPJQKZYGPFPT-MUUNZHRXSA-N
MW699.76 g/mol
LogP6.65
Rot. Bonds7

About tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146510054) has the molecular formula C36H39F2N9O4 and a molecular weight of 699.76 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID146510054
Molecular FormulaC36H39F2N9O4
Molecular Weight699.76 g/mol
Exact Mass699.31
IUPAC Nametert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2ncnc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C36H39F2N9O4/c1-22-16-24(6-9-27(22)49-30-17-29-40-20-43-47(29)21-42-30)44-33-31-26(39-19-41-33)8-7-25(32(31)50-28-12-13-45(5)18-36(28,37)38)23-10-14-46(15-11-23)34(48)51-35(2,3)4/h6-10,16-17,19-21,28H,11-15,18H2,1-5H3,(H,39,41,44)/t28-/m1/s1
InChIKeyBDEPJQKZYGPFPT-MUUNZHRXSA-N
XLogP6.65
TPSA132.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241657
Bizrolertinib
CID 146448634
(E)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168272889
(Z)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168275910
3-(2-Ethoxy-6-quinolyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963909
3-(2-Cyclopropyloxyquinolin-6-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442379
US10307425, Example 22
CID 122442385
US10307425, Example 16
CID 122443093
3-(2-Ethoxyquinolin-6-yl)-1-((1-methylpiperidin-4-yl)methyl)pyrazolo(3,4-d)pyrimidin-4-amine
CID 122453014
2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
CID 137376586
N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
CID 137376693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 146510054) is tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2ncnc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BDEPJQKZYGPFPT-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H39F2N9O4/c1-22-16-24(6-9-27(22)49-30-17-29-40-20-43-47(29)21-42-30)44-33-31-26(39-19-41-33)8-7-25(32(31)50-28-12-13-45(5)18-36(28,37)38)23-10-14-46(15-11-23)34(48)51-35(2,3)4/h6-10,16-17,19-21,28H,11-15,18H2,1-5H3,(H,39,41,44)/t28-/m1/s1.
What are the key properties of tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 699.76 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146510054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).