(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

C29H27FN8O2 — CID 160911547

IUPAC(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
SMILESCc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H27FN8O2/c1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2/h5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35)/b23-13+/t21-/m1/s1
InChIKeySQVUHAWGKKANQA-GWJNGDFSSA-N
MW538.59 g/mol
LogP4.97
Rot. Bonds8

About (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (PubChem CID 160911547) has the molecular formula C29H27FN8O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
PubChem CID160911547
Molecular FormulaC29H27FN8O2
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
SMILESCc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H27FN8O2/c1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2/h5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35)/b23-13+/t21-/m1/s1
InChIKeySQVUHAWGKKANQA-GWJNGDFSSA-N
XLogP4.97
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one with MolForge

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Related Compounds

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CID 42598643
(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
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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-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
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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
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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
CID 137376670
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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]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
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(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 137535296
(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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(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The IUPAC name of (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (CID 160911547) is (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.
What is the SMILES notation for (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The canonical SMILES for (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is Cc1cc(Nc2ncnc3ccc(CC(=O)/C(F)=C\[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The InChIKey is SQVUHAWGKKANQA-GWJNGDFSSA-N. The full InChI is InChI=1S/C29H27FN8O2/c1-18-10-20(6-8-26(18)40-28-14-27-36-34-17-38(27)16-33-28)35-29-22-11-19(5-7-24(22)31-15-32-29)12-25(39)23(30)13-21-4-3-9-37(21)2/h5-8,10-11,13-17,21H,3-4,9,12H2,1-2H3,(H,31,32,35)/b23-13+/t21-/m1/s1.
What are the key properties of (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
(E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one has a molecular weight of 538.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-[(2R)-1-methylpyrrolidin-2-yl]-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 160911547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).