N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine

C24H27ClFN5O2 — CID 25253583

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2CC1N(C)C2
InChIInChI=1S/C24H27ClFN5O2/c1-30-12-15-8-23(30)31(13-15)6-3-7-33-22-10-17-20(11-21(22)32-2)27-14-28-24(17)29-16-4-5-19(26)18(25)9-16/h4-5,9-11,14-15,23H,3,6-8,12-13H2,1-2H3,(H,27,28,29)
InChIKeyLNIZGDWDFTUUCV-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.54
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine (PubChem CID 25253583) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
PubChem CID25253583
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2CC1N(C)C2
InChIInChI=1S/C24H27ClFN5O2/c1-30-12-15-8-23(30)31(13-15)6-3-7-33-22-10-17-20(11-21(22)32-2)27-14-28-24(17)29-16-4-5-19(26)18(25)9-16/h4-5,9-11,14-15,23H,3,6-8,12-13H2,1-2H3,(H,27,28,29)
InChIKeyLNIZGDWDFTUUCV-UHFFFAOYSA-N
XLogP4.54
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
N-(3-chloro-4-fluorophenyl)-6-[3-(6-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 71571663
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-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
CID 25253275
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine (CID 25253583) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2CC1N(C)C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine?
The InChIKey is LNIZGDWDFTUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-30-12-15-8-23(30)31(13-15)6-3-7-33-22-10-17-20(11-21(22)32-2)27-14-28-24(17)29-16-4-5-19(26)18(25)9-16/h4-5,9-11,14-15,23H,3,6-8,12-13H2,1-2H3,(H,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine has a molecular weight of 471.96 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 25253583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).