(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine

C111H102ClN33O8 — CID 158313033

About (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine

(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine (PubChem CID 158313033) has the molecular formula C111H102ClN33O8 and a molecular weight of 2061.71 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine
• PubChem CID: 158313033
• Molecular Formula: C111H102ClN33O8
• Molecular Weight: 2061.71 g/mol
• Exact Mass: 2059.83
• IUPAC Name: (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine
• SMILES: CN1CCC[C@@H]1/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(Cl)c3)c2c1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@@H]4CCCN4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC4=NC5(CNC5)CO4)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C29H28N8O2.C28H25ClN8O2.C28H26N8O2.C26H23N9O2/c1-19-12-21(6-10-26(19)39-28-15-27-35-33-18-37(27)17-32-28)34-29-24-14-20(5-9-25(24)30-16-31-29)13-23(38)8-7-22-4-3-11-36(22)2;1-36-10-2-3-20(36)6-7-21(38)11-18-4-8-24-22(12-18)28(31-15-30-24)34-19-5-9-25(23(29)13-19)39-27-14-26-35-33-17-37(26)16-32-27;1-18-11-21(6-9-25(18)38-27-14-26-35-33-17-36(26)16-32-27)34-28-23-13-19(4-8-24(23)30-15-31-28)12-22(37)7-5-20-3-2-10-29-20;1-16-6-18(3-5-21(16)37-23-9-22-34-31-15-35(22)14-30-23)32-25-19-7-17(2-4-20(19)28-13-29-25)8-24-33-26(12-36-24)10-27-11-26/h5-10,12,14-18,22H,3-4,11,13H2,1-2H3,(H,30,31,34);4-9,12-17,20H,2-3,10-11H2,1H3,(H,30,31,34);4-9,11,13-17,20,29H,2-3,10,12H2,1H3,(H,30,31,34);2-7,9,13-15,27H,8,10-12H2,1H3,(H,28,29,32)/b8-7+;7-6+;7-5+;/t22-;2*20-;/m010./s1
• InChIKey: GNXGGXJQJBVUFS-JAJIJLHPSA-N
• XLogP: 17.25
• TPSA: 463.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2061.71
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine?

The IUPAC name of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine (CID 158313033) is (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine.

What is the SMILES notation for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine?

The canonical SMILES for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine is CN1CCC[C@@H]1/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(Cl)c3)c2c1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@@H]4CCCN4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC4=NC5(CNC5)CO4)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine?

The InChIKey is GNXGGXJQJBVUFS-JAJIJLHPSA-N. The full InChI is InChI=1S/C29H28N8O2.C28H25ClN8O2.C28H26N8O2.C26H23N9O2/c1-19-12-21(6-10-26(19)39-28-15-27-35-33-18-37(27)17-32-28)34-29-24-14-20(5-9-25(24)30-16-31-29)13-23(38)8-7-22-4-3-11-36(22)2;1-36-10-2-3-20(36)6-7-21(38)11-18-4-8-24-22(12-18)28(31-15-30-24)34-19-5-9-25(23(29)13-19)39-27-14-26-35-33-17-37(26)16-32-27;1-18-11-21(6-9-25(18)38-27-14-26-35-33-17-36(26)16-32-27)34-28-23-13-19(4-8-24(23)30-15-31-28)12-22(37)7-5-20-3-2-10-29-20;1-16-6-18(3-5-21(16)37-23-9-22-34-31-15-35(22)14-30-23)32-25-19-7-17(2-4-20(19)28-13-29-25)8-24-33-26(12-36-24)10-27-11-26/h5-10,12,14-18,22H,3-4,11,13H2,1-2H3,(H,30,31,34);4-9,12-17,20H,2-3,10-11H2,1H3,(H,30,31,34);4-9,11,13-17,20,29H,2-3,10,12H2,1H3,(H,30,31,34);2-7,9,13-15,27H,8,10-12H2,1H3,(H,28,29,32)/b8-7+;7-6+;7-5+;/t22-;2*20-;/m010./s1.

What are the key properties of (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine?

(E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine has a molecular weight of 2061.71 g/mol, XLogP of 17.25, 30 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-chloro-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one;(E)-4-[(2S)-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)-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 158313033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).