7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride

C27H32BrCl2FN4O2 — CID 66838666

IUPAC7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(CC(C)C)C[C@@H]2C1.Cl
InChIInChI=1S/C27H31BrClFN4O2.ClH/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30;/h4-5,8-9,14-18H,6-7,10-13H2,1-3H3,(H,31,32,33);1H/t16?,17-,18+;
InChIKeyVXYMFCMRRLWBNX-KUZYQSSXSA-N
MW614.39 g/mol
LogP7.35
Rot. Bonds8

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

7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride (PubChem CID 66838666) has the molecular formula C27H32BrCl2FN4O2 and a molecular weight of 614.39 g/mol. Its IUPAC name is 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
PubChem CID66838666
Molecular FormulaC27H32BrCl2FN4O2
Molecular Weight614.39 g/mol
Exact Mass612.11
IUPAC Name7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(CC(C)C)C[C@@H]2C1.Cl
InChIInChI=1S/C27H31BrClFN4O2.ClH/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30;/h4-5,8-9,14-18H,6-7,10-13H2,1-3H3,(H,31,32,33);1H/t16?,17-,18+;
InChIKeyVXYMFCMRRLWBNX-KUZYQSSXSA-N
XLogP7.35
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.39
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

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Related Compounds

7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10393395
(3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol
CID 135315012
(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 90187722
7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801324
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838595
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10347091
7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 118457220
N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine
CID 90187625
(3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 69091659
(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 66838674
7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 70946739
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride (CID 66838666) is 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride is COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(CC(C)C)C[C@@H]2C1.Cl.
What is the InChIKey of 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
The InChIKey is VXYMFCMRRLWBNX-KUZYQSSXSA-N. The full InChI is InChI=1S/C27H31BrClFN4O2.ClH/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30;/h4-5,8-9,14-18H,6-7,10-13H2,1-3H3,(H,31,32,33);1H/t16?,17-,18+;.
What are the key properties of 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?
7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride has a molecular weight of 614.39 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 66838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).