6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine

C22H21Cl2FN4O2 — CID 167424492

IUPAC6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CNCC2C1
InChIInChI=1S/C22H21Cl2FN4O2/c1-30-18-7-17-14(6-19(18)31-13-4-11-8-26-9-12(11)5-13)22(28-10-27-17)29-16-3-2-15(23)20(24)21(16)25/h2-3,6-7,10-13,26H,4-5,8-9H2,1H3,(H,27,28,29)
InChIKeyLNSYIHFTNKCUFI-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.20
Rot. Bonds5

About 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine

6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 167424492) has the molecular formula C22H21Cl2FN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID167424492
Molecular FormulaC22H21Cl2FN4O2
Molecular Weight463.34 g/mol
Exact Mass462.10
IUPAC Name6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CNCC2C1
InChIInChI=1S/C22H21Cl2FN4O2/c1-30-18-7-17-14(6-19(18)31-13-4-11-8-26-9-12(11)5-13)22(28-10-27-17)29-16-3-2-15(23)20(24)21(16)25/h2-3,6-7,10-13,26H,4-5,8-9H2,1H3,(H,27,28,29)
InChIKeyLNSYIHFTNKCUFI-UHFFFAOYSA-N
XLogP5.20
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
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-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
CID 155669690
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
N-(3-chloro-2,5-difluorophenyl)-7-methoxy-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-amine
CID 68750156
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine
CID 155636899

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 167424492) is 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC2CNCC2C1.
What is the InChIKey of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is LNSYIHFTNKCUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2/c1-30-18-7-17-14(6-19(18)31-13-4-11-8-26-9-12(11)5-13)22(28-10-27-17)29-16-3-2-15(23)20(24)21(16)25/h2-3,6-7,10-13,26H,4-5,8-9H2,1H3,(H,27,28,29).
What are the key properties of 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 463.34 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 167424492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).