2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one

C26H29FN4O4 — CID 90337731

IUPAC2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCOC(=O)C2C1
InChIInChI=1S/C26H29FN4O4/c1-16-10-18(4-5-21(16)27)30-25-19-11-24(23(33-2)12-22(19)28-15-29-25)34-8-3-7-31-13-17-6-9-35-26(32)20(17)14-31/h4-5,10-12,15,17,20H,3,6-9,13-14H2,1-2H3,(H,28,29,30)
InChIKeyULAAVKHTEJETTC-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.09
Rot. Bonds8

About 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one

2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (PubChem CID 90337731) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
PubChem CID90337731
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCOC(=O)C2C1
InChIInChI=1S/C26H29FN4O4/c1-16-10-18(4-5-21(16)27)30-25-19-11-24(23(33-2)12-22(19)28-15-29-25)34-8-3-7-31-13-17-6-9-35-26(32)20(17)14-31/h4-5,10-12,15,17,20H,3,6-9,13-14H2,1-2H3,(H,28,29,30)
InChIKeyULAAVKHTEJETTC-UHFFFAOYSA-N
XLogP4.09
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (CID 90337731) is 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CC2CCOC(=O)C2C1.
What is the InChIKey of 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The InChIKey is ULAAVKHTEJETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-16-10-18(4-5-21(16)27)30-25-19-11-24(23(33-2)12-22(19)28-15-29-25)34-8-3-7-31-13-17-6-9-35-26(32)20(17)14-31/h4-5,10-12,15,17,20H,3,6-9,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one has a molecular weight of 480.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 90337731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).