(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C38H39ClN10O5 — CID 157046963

IUPAC(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1OC1CN(C(=O)/C(C#N)=C/C(C)(C)N2CCN(C3COC3)CC2)C1
InChIInChI=1S/C38H39ClN10O5/c1-38(2,48-10-8-46(9-11-48)26-20-52-21-26)16-24(17-40)37(50)47-18-28(19-47)54-34-14-29-31(15-33(34)51-3)41-22-43-36(29)45-25-4-5-32(30(39)12-25)53-27-6-7-49-35(13-27)42-23-44-49/h4-7,12-16,22-23,26,28H,8-11,18-21H2,1-3H3,(H,41,43,45)/b24-16+
InChIKeyFWMIRBHMSHBDOQ-LFVJCYFKSA-N
MW751.25 g/mol
LogP4.70
Rot. Bonds11

About (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 157046963) has the molecular formula C38H39ClN10O5 and a molecular weight of 751.25 g/mol. Its IUPAC name is (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID157046963
Molecular FormulaC38H39ClN10O5
Molecular Weight751.25 g/mol
Exact Mass750.28
IUPAC Name(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1OC1CN(C(=O)/C(C#N)=C/C(C)(C)N2CCN(C3COC3)CC2)C1
InChIInChI=1S/C38H39ClN10O5/c1-38(2,48-10-8-46(9-11-48)26-20-52-21-26)16-24(17-40)37(50)47-18-28(19-47)54-34-14-29-31(15-33(34)51-3)41-22-43-36(29)45-25-4-5-32(30(39)12-25)53-27-6-7-49-35(13-27)42-23-44-49/h4-7,12-16,22-23,26,28H,8-11,18-21H2,1-3H3,(H,41,43,45)/b24-16+
InChIKeyFWMIRBHMSHBDOQ-LFVJCYFKSA-N
XLogP4.70
TPSA155.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 157046963) is (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is COc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c2cc1OC1CN(C(=O)/C(C#N)=C/C(C)(C)N2CCN(C3COC3)CC2)C1.
What is the InChIKey of (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is FWMIRBHMSHBDOQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C38H39ClN10O5/c1-38(2,48-10-8-46(9-11-48)26-20-52-21-26)16-24(17-40)37(50)47-18-28(19-47)54-34-14-29-31(15-33(34)51-3)41-22-43-36(29)45-25-4-5-32(30(39)12-25)53-27-6-7-49-35(13-27)42-23-44-49/h4-7,12-16,22-23,26,28H,8-11,18-21H2,1-3H3,(H,41,43,45)/b24-16+.
What are the key properties of (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 751.25 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinazolin-6-yl]oxyazetidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 157046963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).