6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine

C27H29FN4O3 — CID 152622724

IUPAC6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cc(-c2nc(N)c3cc(OCCCN4CCC5COCC5C4)c(OC)cc3n2)ccc1F
InChIInChI=1S/C27H29FN4O3/c1-3-17-11-18(5-6-22(17)28)27-30-23-13-24(33-2)25(12-21(23)26(29)31-27)35-10-4-8-32-9-7-19-15-34-16-20(19)14-32/h1,5-6,11-13,19-20H,4,7-10,14-16H2,2H3,(H2,29,30,31)
InChIKeyZBWFRXUQCJTXAK-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.75
Rot. Bonds7

About 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 152622724) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
PubChem CID152622724
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine
SMILESC#Cc1cc(-c2nc(N)c3cc(OCCCN4CCC5COCC5C4)c(OC)cc3n2)ccc1F
InChIInChI=1S/C27H29FN4O3/c1-3-17-11-18(5-6-22(17)28)27-30-23-13-24(33-2)25(12-21(23)26(29)31-27)35-10-4-8-32-9-7-19-15-34-16-20(19)14-32/h1,5-6,11-13,19-20H,4,7-10,14-16H2,2H3,(H2,29,30,31)
InChIKeyZBWFRXUQCJTXAK-UHFFFAOYSA-N
XLogP3.75
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

4-[3-[2-(4-chlorophenyl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]morpholine
CID 162666117
6-methoxy-4-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
CID 177382773
1-[3-[6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxypropyl]piperidin-4-ol
CID 162669640
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
2-(4-cyclohexyloxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 175809802
9-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-8-methoxy-6-methyl-5,6-dihydro-2-benzazocin-1-amine
CID 123645345
7-methoxy-2-(2-morpholin-4-yl-4-pyridinyl)quinazoline-4,6-diamine
CID 175297707
4-(4-fluorocyclohexyl)-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135185179
2-[4-[3-(4-amino-6-methoxyquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanol
CID 141094981
7-chloro-2-(3-fluoro-4-methoxyphenyl)quinazolin-4-amine
CID 64983945
1-[3-[2-(furan-2-yl)-6,7-dimethoxyquinolin-4-yl]oxypropyl]piperidin-4-ol
CID 162651802
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 152622724) is 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine is C#Cc1cc(-c2nc(N)c3cc(OCCCN4CCC5COCC5C4)c(OC)cc3n2)ccc1F.
What is the InChIKey of 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is ZBWFRXUQCJTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-3-17-11-18(5-6-22(17)28)27-30-23-13-24(33-2)25(12-21(23)26(29)31-27)35-10-4-8-32-9-7-19-15-34-16-20(19)14-32/h1,5-6,11-13,19-20H,4,7-10,14-16H2,2H3,(H2,29,30,31).
What are the key properties of 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine?
6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 476.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)propoxy]-2-(3-ethynyl-4-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 152622724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).