(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one

C48H45F3N8O6 — CID 155243038

IUPAC(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7cccc(C8CC8)c7)ncnc6cc5OC)C4)nc3cc2OC)C1
InChIInChI=1S/C48H45F3N8O6/c1-4-44(60)58-18-16-33(25-58)64-42-22-36-38(24-40(42)63-3)56-43(57-47(36)54-31-12-10-30(11-13-31)48(49,50)51)14-15-45(61)59-19-17-34(26-59)65-41-21-35-37(23-39(41)62-2)52-27-53-46(35)55-32-7-5-6-29(20-32)28-8-9-28/h4-7,10-15,20-24,27-28,33-34H,1,8-9,16-19,25-26H2,2-3H3,(H,52,53,55)(H,54,56,57)/b15-14-
InChIKeyCKLZIOXAZVKJHA-PFONDFGASA-N
MW886.93 g/mol
LogP8.83
Rot. Bonds14

About (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one

(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one (PubChem CID 155243038) has the molecular formula C48H45F3N8O6 and a molecular weight of 886.93 g/mol. Its IUPAC name is (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
PubChem CID155243038
Molecular FormulaC48H45F3N8O6
Molecular Weight886.93 g/mol
Exact Mass886.34
IUPAC Name(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7cccc(C8CC8)c7)ncnc6cc5OC)C4)nc3cc2OC)C1
InChIInChI=1S/C48H45F3N8O6/c1-4-44(60)58-18-16-33(25-58)64-42-22-36-38(24-40(42)63-3)56-43(57-47(36)54-31-12-10-30(11-13-31)48(49,50)51)14-15-45(61)59-19-17-34(26-59)65-41-21-35-37(23-39(41)62-2)52-27-53-46(35)55-32-7-5-6-29(20-32)28-8-9-28/h4-7,10-15,20-24,27-28,33-34H,1,8-9,16-19,25-26H2,2-3H3,(H,52,53,55)(H,54,56,57)/b15-14-
InChIKeyCKLZIOXAZVKJHA-PFONDFGASA-N
XLogP8.83
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.93
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 157251184
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 158022190
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[3-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242989
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[3-[7-methoxy-4-[2-methoxy-5-[(E)-3-methyliminoprop-1-enyl]anilino]quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 167215841
1-[4-[4-(3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243104

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one (CID 155243038) is (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7cccc(C8CC8)c7)ncnc6cc5OC)C4)nc3cc2OC)C1.
What is the InChIKey of (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one?
The InChIKey is CKLZIOXAZVKJHA-PFONDFGASA-N. The full InChI is InChI=1S/C48H45F3N8O6/c1-4-44(60)58-18-16-33(25-58)64-42-22-36-38(24-40(42)63-3)56-43(57-47(36)54-31-12-10-30(11-13-31)48(49,50)51)14-15-45(61)59-19-17-34(26-59)65-41-21-35-37(23-39(41)62-2)52-27-53-46(35)55-32-7-5-6-29(20-32)28-8-9-28/h4-7,10-15,20-24,27-28,33-34H,1,8-9,16-19,25-26H2,2-3H3,(H,52,53,55)(H,54,56,57)/b15-14-.
What are the key properties of (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one?
(Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one has a molecular weight of 886.93 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[4-(3-cyclopropylanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-4-[4-(trifluoromethyl)anilino]quinazolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155243038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).