N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride

C45H49Cl2FN6O7 — CID 162055752

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cl
InChIInChI=1S/C23H25ClFN3O3.C22H23N3O4.ClH/c1-29-22-15-21-17(14-23(22)31-10-2-7-28-8-11-30-12-9-28)20(5-6-26-21)27-16-3-4-19(25)18(24)13-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h3-6,13-15H,2,7-12H2,1H3,(H,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H
InChIKeyOETVBAXBXZNSAY-UHFFFAOYSA-N
MW875.83 g/mol
LogP8.71
Rot. Bonds18

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride (PubChem CID 162055752) has the molecular formula C45H49Cl2FN6O7 and a molecular weight of 875.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
PubChem CID162055752
Molecular FormulaC45H49Cl2FN6O7
Molecular Weight875.83 g/mol
Exact Mass874.30
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cl
InChIInChI=1S/C23H25ClFN3O3.C22H23N3O4.ClH/c1-29-22-15-21-17(14-23(22)31-10-2-7-28-8-11-30-12-9-28)20(5-6-26-21)27-16-3-4-19(25)18(24)13-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h3-6,13-15H,2,7-12H2,1H3,(H,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H
InChIKeyOETVBAXBXZNSAY-UHFFFAOYSA-N
XLogP8.71
TPSA130.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.83
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
CID 72545632
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride (CID 162055752) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
The InChIKey is OETVBAXBXZNSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3.C22H23N3O4.ClH/c1-29-22-15-21-17(14-23(22)31-10-2-7-28-8-11-30-12-9-28)20(5-6-26-21)27-16-3-4-19(25)18(24)13-16;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h3-6,13-15H,2,7-12H2,1H3,(H,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride has a molecular weight of 875.83 g/mol, XLogP of 8.71, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinolin-4-amine;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 162055752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).