(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal

C31H41F2N5O4 — CID 145168644

IUPAC(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal
SMILESC=C(/C=C\C=C(\F)Cc1c(C)cc2c(N3CCN(C)CC3)nc(OCCN3CCOCC3)nc2c1F)CO.C=CC=O
InChIInChI=1S/C28H37F2N5O3.C3H4O/c1-20(19-36)5-4-6-22(29)18-23-21(2)17-24-26(25(23)30)31-28(38-16-13-34-11-14-37-15-12-34)32-27(24)35-9-7-33(3)8-10-35;1-2-3-4/h4-6,17,36H,1,7-16,18-19H2,2-3H3;2-3H,1H2/b5-4-,22-6+;
InChIKeyQNJOAOQCAVEVMT-JRVPKJLGSA-N
MW585.70 g/mol
LogP3.41
Rot. Bonds11

About (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal

(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal (PubChem CID 145168644) has the molecular formula C31H41F2N5O4 and a molecular weight of 585.70 g/mol. Its IUPAC name is (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal.

Molecular Properties

Compound Name(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal
PubChem CID145168644
Molecular FormulaC31H41F2N5O4
Molecular Weight585.70 g/mol
Exact Mass585.31
IUPAC Name(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal
SMILESC=C(/C=C\C=C(\F)Cc1c(C)cc2c(N3CCN(C)CC3)nc(OCCN3CCOCC3)nc2c1F)CO.C=CC=O
InChIInChI=1S/C28H37F2N5O3.C3H4O/c1-20(19-36)5-4-6-22(29)18-23-21(2)17-24-26(25(23)30)31-28(38-16-13-34-11-14-37-15-12-34)32-27(24)35-9-7-33(3)8-10-35;1-2-3-4/h4-6,17,36H,1,7-16,18-19H2,2-3H3;2-3H,1H2/b5-4-,22-6+;
InChIKeyQNJOAOQCAVEVMT-JRVPKJLGSA-N
XLogP3.41
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137181414
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
4-[2-[6-(4-methyl-5-penta-2,4-dienyl-1H-pyrrol-3-yl)-4-piperazin-1-ylquinazolin-2-yl]oxyethyl]morpholine
CID 143340912
4-[6-(3-methylphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]morpholine
CID 143533307
4-[2-(2,3-difluoro-4-methylphenoxy)ethyl]morpholine
CID 123286014
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137304609
(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137082463
2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642
1-[4-[7-[3,6-dimethyl-2-(methyliminomethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 145405031
1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 122602211
[6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]methanamine
CID 58531807
[5-methyl-2-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 63325103

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal?
The IUPAC name of (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal (CID 145168644) is (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal.
What is the SMILES notation for (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal?
The canonical SMILES for (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal is C=C(/C=C\C=C(\F)Cc1c(C)cc2c(N3CCN(C)CC3)nc(OCCN3CCOCC3)nc2c1F)CO.C=CC=O.
What is the InChIKey of (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal?
The InChIKey is QNJOAOQCAVEVMT-JRVPKJLGSA-N. The full InChI is InChI=1S/C28H37F2N5O3.C3H4O/c1-20(19-36)5-4-6-22(29)18-23-21(2)17-24-26(25(23)30)31-28(38-16-13-34-11-14-37-15-12-34)32-27(24)35-9-7-33(3)8-10-35;1-2-3-4/h4-6,17,36H,1,7-16,18-19H2,2-3H3;2-3H,1H2/b5-4-,22-6+;.
What are the key properties of (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal?
(3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal has a molecular weight of 585.70 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-fluoro-7-[8-fluoro-6-methyl-4-(4-methylpiperazin-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-7-yl]-2-methylidenehepta-3,5-dien-1-ol;prop-2-enal is sourced from PubChem (CID 145168644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).