N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine

C23H26ClFN4O3 — CID 25132295

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC(OC)C1
InChIInChI=1S/C23H26ClFN4O3/c1-30-16-6-8-29(13-16)7-3-9-32-22-11-17-20(12-21(22)31-2)26-14-27-23(17)28-15-4-5-19(25)18(24)10-15/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3,(H,26,27,28)
InChIKeyBIIBEHZXTMJQTA-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.66
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 25132295) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
PubChem CID25132295
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC(OC)C1
InChIInChI=1S/C23H26ClFN4O3/c1-30-16-6-8-29(13-16)7-3-9-32-22-11-17-20(12-21(22)31-2)26-14-27-23(17)28-15-4-5-19(25)18(24)10-15/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3,(H,26,27,28)
InChIKeyBIIBEHZXTMJQTA-UHFFFAOYSA-N
XLogP4.66
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.66
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)-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-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
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-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
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)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
CID 72545632
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine (CID 25132295) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC(OC)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is BIIBEHZXTMJQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-30-16-6-8-29(13-16)7-3-9-32-22-11-17-20(12-21(22)31-2)26-14-27-23(17)28-15-4-5-19(25)18(24)10-15/h4-5,10-12,14,16H,3,6-9,13H2,1-2H3,(H,26,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 460.94 g/mol, XLogP of 4.66, 9 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-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 25132295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).