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

C24H28Cl2FN5O2 — CID 140765458

IUPAC6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CC[C@@H]2CNC[C@@H]21.Cl
InChIInChI=1S/C24H27ClFN5O2.ClH/c1-32-21-11-19-16(24(29-14-28-19)30-18-5-2-4-17(25)23(18)26)10-22(21)33-9-3-7-31-8-6-15-12-27-13-20(15)31;/h2,4-5,10-11,14-15,20,27H,3,6-9,12-13H2,1H3,(H,28,29,30);1H/t15-,20+;/m1./s1
InChIKeyRYPCFESZCBYIGE-SWFRRQLPSA-N
MW508.43 g/mol
LogP4.66
Rot. Bonds8

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

6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride (PubChem CID 140765458) has the molecular formula C24H28Cl2FN5O2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
PubChem CID140765458
Molecular FormulaC24H28Cl2FN5O2
Molecular Weight508.43 g/mol
Exact Mass507.16
IUPAC Name6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CC[C@@H]2CNC[C@@H]21.Cl
InChIInChI=1S/C24H27ClFN5O2.ClH/c1-32-21-11-19-16(24(29-14-28-19)30-18-5-2-4-17(25)23(18)26)10-22(21)33-9-3-7-31-8-6-15-12-27-13-20(15)31;/h2,4-5,10-11,14-15,20,27H,3,6-9,12-13H2,1H3,(H,28,29,30);1H/t15-,20+;/m1./s1
InChIKeyRYPCFESZCBYIGE-SWFRRQLPSA-N
XLogP4.66
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;dihydrochloride
CID 161464071
6-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)propoxy]-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 90337699
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfonylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 11755502
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
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
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-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride (CID 140765458) is 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CC[C@@H]2CNC[C@@H]21.Cl.
What is the InChIKey of 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride?
The InChIKey is RYPCFESZCBYIGE-SWFRRQLPSA-N. The full InChI is InChI=1S/C24H27ClFN5O2.ClH/c1-32-21-11-19-16(24(29-14-28-19)30-18-5-2-4-17(25)23(18)26)10-22(21)33-9-3-7-31-8-6-15-12-27-13-20(15)31;/h2,4-5,10-11,14-15,20,27H,3,6-9,12-13H2,1H3,(H,28,29,30);1H/t15-,20+;/m1./s1.
What are the key properties of 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride?
6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride has a molecular weight of 508.43 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 140765458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).