8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide

C32H41ClFN7O3 — CID 143782834

IUPAC8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide
SMILESC=C(CCCCCCC(N)=O)N/C(=C\C)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.CN1CC(C(N)=O)C1
InChIInChI=1S/C27H31ClFN5O2.C5H10N2O/c1-4-23(33-17(2)9-7-5-6-8-10-26(30)35)19-14-20-24(15-25(19)36-3)31-16-32-27(20)34-18-11-12-22(29)21(28)13-18;1-7-2-4(3-7)5(6)8/h4,11-16,33H,2,5-10H2,1,3H3,(H2,30,35)(H,31,32,34);4H,2-3H2,1H3,(H2,6,8)/b23-4-;
InChIKeyDQMVLRRJTODVKE-GYQKROJHSA-N
MW626.18 g/mol
LogP5.50
Rot. Bonds14

About 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide

8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide (PubChem CID 143782834) has the molecular formula C32H41ClFN7O3 and a molecular weight of 626.18 g/mol. Its IUPAC name is 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide
PubChem CID143782834
Molecular FormulaC32H41ClFN7O3
Molecular Weight626.18 g/mol
Exact Mass625.29
IUPAC Name8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide
SMILESC=C(CCCCCCC(N)=O)N/C(=C\C)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.CN1CC(C(N)=O)C1
InChIInChI=1S/C27H31ClFN5O2.C5H10N2O/c1-4-23(33-17(2)9-7-5-6-8-10-26(30)35)19-14-20-24(15-25(19)36-3)31-16-32-27(20)34-18-11-12-22(29)21(28)13-18;1-7-2-4(3-7)5(6)8/h4,11-16,33H,2,5-10H2,1,3H3,(H2,30,35)(H,31,32,34);4H,2-3H2,1H3,(H2,6,8)/b23-4-;
InChIKeyDQMVLRRJTODVKE-GYQKROJHSA-N
XLogP5.50
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybut-2-en-2-yl]amino]-9-methyldec-8-enamide
CID 143782898
(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
CID 42600381
N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide
CID 167171875
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
CID 24944764
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide?
The IUPAC name of 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) is 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide.
What is the SMILES notation for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide?
The canonical SMILES for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide is C=C(CCCCCCC(N)=O)N/C(=C\C)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.CN1CC(C(N)=O)C1.
What is the InChIKey of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide?
The InChIKey is DQMVLRRJTODVKE-GYQKROJHSA-N. The full InChI is InChI=1S/C27H31ClFN5O2.C5H10N2O/c1-4-23(33-17(2)9-7-5-6-8-10-26(30)35)19-14-20-24(15-25(19)36-3)31-16-32-27(20)34-18-11-12-22(29)21(28)13-18;1-7-2-4(3-7)5(6)8/h4,11-16,33H,2,5-10H2,1,3H3,(H2,30,35)(H,31,32,34);4H,2-3H2,1H3,(H2,6,8)/b23-4-;.
What are the key properties of 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide?
8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide has a molecular weight of 626.18 g/mol, XLogP of 5.50, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]prop-1-enyl]amino]non-8-enamide;1-methylazetidine-3-carboxamide is sourced from PubChem (CID 143782834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).