(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

C29H31FN4O7 — CID 11226834

IUPAC(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJRMGHBVACUJCRP-BTJKTKAUSA-N
MW566.59 g/mol
LogP4.94
Rot. Bonds10

About (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (PubChem CID 11226834) has the molecular formula C29H31FN4O7 and a molecular weight of 566.59 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
PubChem CID11226834
Molecular FormulaC29H31FN4O7
Molecular Weight566.59 g/mol
Exact Mass566.22
IUPAC Name(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJRMGHBVACUJCRP-BTJKTKAUSA-N
XLogP4.94
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline with MolForge

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Related Compounds

Cediranib
CID 9933475
4-[6-Methoxy-7-(2-methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10209993
1-(2,4-Difluorophenyl)-3-(4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 22667101
1-Butyl-3-(4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 22667145
N-(4-(6,7-dimethoxyquinazolin-4-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483519
4-Fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112082
4-Fluoro-3-[[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112125
4-Fluoro-3-[[6-methoxy-7-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
Synthesis of 7-(3-[4,4-bis(hydroxymethyl)-1-piperidinyl]propoxy)-4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxyquinazoline
CID 138562485
4-(6-Fluoro-5-methylindole-3-yl)-6,7-dimethoxyquinazoline
CID 24970496
1-(4-Ethyl-7-methoxy-quinazolin-6-yloxy)-3-[2-(1H-indol-2-yl)-1,1-dimethyl-ethylamino]-propan-2-ol
CID 44389831
1-(4-Ethyl-6-methoxy-quinazolin-7-yloxy)-3-[2-(1H-indol-2-yl)-1,1-dimethyl-ethylamino]-propan-2-ol
CID 44389899

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The IUPAC name of (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (CID 11226834) is (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The InChIKey is JRMGHBVACUJCRP-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H27FN4O3.C4H4O4/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30;5-3(6)1-2-4(7)8/h6-7,12-15,29H,3-5,8-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
(Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline has a molecular weight of 566.59 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is sourced from PubChem (CID 11226834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).