(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

C35H37F2N9O3 — CID 163897533

IUPAC(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C35H37F2N9O3/c1-22-15-24(7-11-28(22)48-31-17-30-39-20-42-46(30)21-41-31)43-34-32-27(38-19-40-34)10-6-23(16-26(47)9-8-25-5-4-13-45(25)3)33(32)49-29-12-14-44(2)18-35(29,36)37/h6-11,15,17,19-21,25,29H,4-5,12-14,16,18H2,1-3H3,(H,38,40,43)/b9-8+/t25-,29-/m1/s1
InChIKeyQGYSKNRXGULJRW-CCZWQHMLSA-N
MW669.74 g/mol
LogP5.39
Rot. Bonds10

About (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 163897533) has the molecular formula C35H37F2N9O3 and a molecular weight of 669.74 g/mol. Its IUPAC name is (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
PubChem CID163897533
Molecular FormulaC35H37F2N9O3
Molecular Weight669.74 g/mol
Exact Mass669.30
IUPAC Name(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C35H37F2N9O3/c1-22-15-24(7-11-28(22)48-31-17-30-39-20-42-46(30)21-41-31)43-34-32-27(38-19-40-34)10-6-23(16-26(47)9-8-25-5-4-13-45(25)3)33(32)49-29-12-14-44(2)18-35(29,36)37/h6-11,15,17,19-21,25,29H,4-5,12-14,16,18H2,1-3H3,(H,38,40,43)/b9-8+/t25-,29-/m1/s1
InChIKeyQGYSKNRXGULJRW-CCZWQHMLSA-N
XLogP5.39
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one with MolForge

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Related Compounds

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(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
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CID 137535295
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
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N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
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(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-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
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(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-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
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5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240642
5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
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5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 163897533) is (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)c(O[C@@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is QGYSKNRXGULJRW-CCZWQHMLSA-N. The full InChI is InChI=1S/C35H37F2N9O3/c1-22-15-24(7-11-28(22)48-31-17-30-39-20-42-46(30)21-41-31)43-34-32-27(38-19-40-34)10-6-23(16-26(47)9-8-25-5-4-13-45(25)3)33(32)49-29-12-14-44(2)18-35(29,36)37/h6-11,15,17,19-21,25,29H,4-5,12-14,16,18H2,1-3H3,(H,38,40,43)/b9-8+/t25-,29-/m1/s1.
What are the key properties of (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
(E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 669.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[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]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 163897533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).