8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide

C30H37ClFN5O3 — CID 143782898

IUPAC8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide
SMILESC/C=C(/COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)NC(CCCCCCC(N)=O)=C(C)C
InChIInChI=1S/C30H37ClFN5O3/c1-5-20(36-25(19(2)3)10-8-6-7-9-11-29(33)38)17-40-28-15-22-26(16-27(28)39-4)34-18-35-30(22)37-21-12-13-24(32)23(31)14-21/h5,12-16,18,36H,6-11,17H2,1-4H3,(H2,33,38)(H,34,35,37)/b20-5-
InChIKeyRDVMALBSKJUWQH-SDPNRITHSA-N
MW570.11 g/mol
LogP7.17
Rot. Bonds15

About 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide

8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide (PubChem CID 143782898) has the molecular formula C30H37ClFN5O3 and a molecular weight of 570.11 g/mol. Its IUPAC name is 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide.

Molecular Properties

Compound Name8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide
PubChem CID143782898
Molecular FormulaC30H37ClFN5O3
Molecular Weight570.11 g/mol
Exact Mass569.26
IUPAC Name8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide
SMILESC/C=C(/COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)NC(CCCCCCC(N)=O)=C(C)C
InChIInChI=1S/C30H37ClFN5O3/c1-5-20(36-25(19(2)3)10-8-6-7-9-11-29(33)38)17-40-28-15-22-26(16-27(28)39-4)34-18-35-30(22)37-21-12-13-24(32)23(31)14-21/h5,12-16,18,36H,6-11,17H2,1-4H3,(H2,33,38)(H,34,35,37)/b20-5-
InChIKeyRDVMALBSKJUWQH-SDPNRITHSA-N
XLogP7.17
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide with MolForge

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Related Compounds

7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide
CID 143782834
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
CID 24944764
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458

Frequently Asked Questions

What is the IUPAC name of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide?
The IUPAC name of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide (CID 143782898) is 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide.
What is the SMILES notation for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide?
The canonical SMILES for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide is C/C=C(/COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)NC(CCCCCCC(N)=O)=C(C)C.
What is the InChIKey of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide?
The InChIKey is RDVMALBSKJUWQH-SDPNRITHSA-N. The full InChI is InChI=1S/C30H37ClFN5O3/c1-5-20(36-25(19(2)3)10-8-6-7-9-11-29(33)38)17-40-28-15-22-26(16-27(28)39-4)34-18-35-30(22)37-21-12-13-24(32)23(31)14-21/h5,12-16,18,36H,6-11,17H2,1-4H3,(H2,33,38)(H,34,35,37)/b20-5-.
What are the key properties of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide?
8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide has a molecular weight of 570.11 g/mol, XLogP of 7.17, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide is sourced from PubChem (CID 143782898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).