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

C25H26ClFN4O4S — CID 139397210

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

N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine (PubChem CID 139397210) has the molecular formula C25H26ClFN4O4S and a molecular weight of 533.03 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]-5-chloro-6-methoxy-7-(thiolan-1-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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine
• PubChem CID: 139397210
• Molecular Formula: C25H26ClFN4O4S
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine
• SMILES: COc1c(N=S2CCCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4CCO[C@H]34)c2c1Cl
• InChI: InChI=1S/C25H26ClFN4O4S/c1-32-23-17(31-36-8-2-3-9-36)11-16-21(22(23)26)25(29-13-28-16)30-15-5-4-14(27)10-19(15)35-20-12-34-18-6-7-33-24(18)20/h4-5,10-11,13,18,20,24H,2-3,6-9,12H2,1H3,(H,28,29,30)/t18-,20?,24+/m1/s1
• InChIKey: SNJIFOFHIJQVFR-NMCUHEFASA-N
• XLogP: 5.34
• TPSA: 87.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-5-chloro-6-methoxy-7-(thiolan-1-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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine (CID 139397210) is N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-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]-5-chloro-6-methoxy-7-(thiolan-1-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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine is COc1c(N=S2CCCC2)cc2ncnc(Nc3ccc(F)cc3OC3CO[C@@H]4CCO[C@H]34)c2c1Cl.

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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine?

The InChIKey is SNJIFOFHIJQVFR-NMCUHEFASA-N. The full InChI is InChI=1S/C25H26ClFN4O4S/c1-32-23-17(31-36-8-2-3-9-36)11-16-21(22(23)26)25(29-13-28-16)30-15-5-4-14(27)10-19(15)35-20-12-34-18-6-7-33-24(18)20/h4-5,10-11,13,18,20,24H,2-3,6-9,12H2,1H3,(H,28,29,30)/t18-,20?,24+/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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine?

N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine has a molecular weight of 533.03 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine is sourced from PubChem (CID 139397210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).