6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine

C24H27BrFN5O2 — CID 71573152

IUPAC6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CC2CNCC2C1
InChIInChI=1S/C24H27BrFN5O2/c1-32-22-9-21-18(24(29-14-28-21)30-20-4-3-17(25)7-19(20)26)8-23(22)33-6-2-5-31-12-15-10-27-11-16(15)13-31/h3-4,7-9,14-16,27H,2,5-6,10-13H2,1H3,(H,28,29,30)
InChIKeySRHBUGNTLQUAJA-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.20
Rot. Bonds8

About 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 71573152) has the molecular formula C24H27BrFN5O2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID71573152
Molecular FormulaC24H27BrFN5O2
Molecular Weight516.42 g/mol
Exact Mass515.13
IUPAC Name6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CC2CNCC2C1
InChIInChI=1S/C24H27BrFN5O2/c1-32-22-9-21-18(24(29-14-28-21)30-20-4-3-17(25)7-19(20)26)8-23(22)33-6-2-5-31-12-15-10-27-11-16(15)13-31/h3-4,7-9,14-16,27H,2,5-6,10-13H2,1H3,(H,28,29,30)
InChIKeySRHBUGNTLQUAJA-UHFFFAOYSA-N
XLogP4.20
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 86729523
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
6-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 90337698
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 71573152) is 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CC2CNCC2C1.
What is the InChIKey of 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is SRHBUGNTLQUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN5O2/c1-32-22-9-21-18(24(29-14-28-21)30-20-4-3-17(25)7-19(20)26)8-23(22)33-6-2-5-31-12-15-10-27-11-16(15)13-31/h3-4,7-9,14-16,27H,2,5-6,10-13H2,1H3,(H,28,29,30).
What are the key properties of 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 516.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 71573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).