N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine

C26H29FN4O5S — CID 139397097

About N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine

N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine (PubChem CID 139397097) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine
• PubChem CID: 139397097
• Molecular Formula: C26H29FN4O5S
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine
• SMILES: COc1c(N=S2CCOCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4CCO[C@H]34)c2c1C
• InChI: InChI=1S/C26H29FN4O5S/c1-15-23-18(12-19(24(15)32-2)31-37-9-7-33-8-10-37)28-14-29-26(23)30-17-4-3-16(27)11-21(17)36-22-13-35-20-5-6-34-25(20)22/h3-4,11-12,14,20,22,25H,5-10,13H2,1-2H3,(H,28,29,30)/t20-,22?,25+/m1/s1
• InChIKey: SEWGOELRSQZDOD-NSULSOORSA-N
• XLogP: 4.23
• TPSA: 96.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine?

The IUPAC name of N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine (CID 139397097) is N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine.

What is the SMILES notation for N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine?

The canonical SMILES for N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine is COc1c(N=S2CCOCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4CCO[C@H]34)c2c1C.

What is the InChIKey of N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine?

The InChIKey is SEWGOELRSQZDOD-NSULSOORSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-15-23-18(12-19(24(15)32-2)31-37-9-7-33-8-10-37)28-14-29-26(23)30-17-4-3-16(27)11-21(17)36-22-13-35-20-5-6-34-25(20)22/h3-4,11-12,14,20,22,25H,5-10,13H2,1-2H3,(H,28,29,30)/t20-,22?,25+/m1/s1.

What are the key properties of N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine?

N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine has a molecular weight of 528.61 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine is sourced from PubChem (CID 139397097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).