(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one

C47H43Cl2N9O7 — CID 155715978

IUPAC(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one
SMILESC=CC(O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7)ncnc6cc5OC)C4)nc3cc2OC)C1
InChIInChI=1S/C47H43Cl2N9O7/c1-4-44(59)57-14-12-30(23-57)64-41-19-33-37(21-39(41)62-3)55-43(56-47(33)54-28-7-5-6-27(16-28)42-22-50-26-63-42)10-11-45(60)58-15-13-31(24-58)65-40-18-32-36(20-38(40)61-2)51-25-52-46(32)53-29-8-9-34(48)35(49)17-29/h4-11,16-22,25-26,30-31,44,59H,1,12-15,23-24H2,2-3H3,(H,51,52,53)(H,54,55,56)/b11-10-
InChIKeyMRZDWEIAOFGCPQ-KHPPLWFESA-N
MW916.82 g/mol
LogP8.69
Rot. Bonds15

About (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one

(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one (PubChem CID 155715978) has the molecular formula C47H43Cl2N9O7 and a molecular weight of 916.82 g/mol. Its IUPAC name is (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one
PubChem CID155715978
Molecular FormulaC47H43Cl2N9O7
Molecular Weight916.82 g/mol
Exact Mass915.27
IUPAC Name(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one
SMILESC=CC(O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7)ncnc6cc5OC)C4)nc3cc2OC)C1
InChIInChI=1S/C47H43Cl2N9O7/c1-4-44(59)57-14-12-30(23-57)64-41-19-33-37(21-39(41)62-3)55-43(56-47(33)54-28-7-5-6-27(16-28)42-22-50-26-63-42)10-11-45(60)58-15-13-31(24-58)65-40-18-32-36(20-38(40)61-2)51-25-52-46(32)53-29-8-9-34(48)35(49)17-29/h4-11,16-22,25-26,30-31,44,59H,1,12-15,23-24H2,2-3H3,(H,51,52,53)(H,54,55,56)/b11-10-
InChIKeyMRZDWEIAOFGCPQ-KHPPLWFESA-N
XLogP8.69
TPSA182.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.82
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-oxazol-5-yl)-phenyl]-amine
CID 10172837
[2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]-(2,5-difluorophenyl)methanone
CID 57802682
(4-Butylphenyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
CID 57802710
[2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]-naphthalen-1-ylmethanone
CID 57802923
(6-Chloro-3-pyridinyl)-[2-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]morpholin-4-yl]methanone
CID 58013810
2-[[4-(3,4-Dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-4-phenacylmorpholin-3-one
CID 134150363
US11365189, Ex. No. 49
CID 155242963
US11365189, Ex. No. 51
CID 155242965
US11365189, Ex. No. 27
CID 155243063
US11365189, Ex. No. 29
CID 155243065
US11365189, Ex. No. 47
CID 155243074
US11365189, Ex. No. 22
CID 155243082

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one (CID 155715978) is (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one is C=CC(O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7)ncnc6cc5OC)C4)nc3cc2OC)C1.
What is the InChIKey of (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The InChIKey is MRZDWEIAOFGCPQ-KHPPLWFESA-N. The full InChI is InChI=1S/C47H43Cl2N9O7/c1-4-44(59)57-14-12-30(23-57)64-41-19-33-37(21-39(41)62-3)55-43(56-47(33)54-28-7-5-6-27(16-28)42-22-50-26-63-42)10-11-45(60)58-15-13-31(24-58)65-40-18-32-36(20-38(40)61-2)51-25-52-46(32)53-29-8-9-34(48)35(49)17-29/h4-11,16-22,25-26,30-31,44,59H,1,12-15,23-24H2,2-3H3,(H,51,52,53)(H,54,55,56)/b11-10-.
What are the key properties of (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one?
(Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one has a molecular weight of 916.82 g/mol, XLogP of 8.69, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[6-[1-(1-hydroxyprop-2-enyl)pyrrolidin-3-yl]oxy-7-methoxy-4-[3-(1,3-oxazol-5-yl)anilino]quinazolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155715978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).