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

C25H26ClFN4O5S — CID 118508850

IUPACN-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c2c1Cl
InChIInChI=1S/C25H26ClFN4O5S/c1-33-23-17(31-37(32)8-2-3-9-37)11-16-21(22(23)26)25(29-13-28-16)30-15-5-4-14(27)10-19(15)36-20-12-35-18-6-7-34-24(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
InChIKeyRTAKYUXICKDOSP-FPGHNAPASA-N
MW549.02 g/mol
LogP5.00
Rot. Bonds6

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

N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 118508850) has the molecular formula C25H26ClFN4O5S and a molecular weight of 549.02 g/mol. Its IUPAC name is N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID118508850
Molecular FormulaC25H26ClFN4O5S
Molecular Weight549.02 g/mol
Exact Mass548.13
IUPAC NameN-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCOc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c2c1Cl
InChIInChI=1S/C25H26ClFN4O5S/c1-33-23-17(31-37(32)8-2-3-9-37)11-16-21(22(23)26)25(29-13-28-16)30-15-5-4-14(27)10-19(15)36-20-12-35-18-6-7-34-24(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
InChIKeyRTAKYUXICKDOSP-FPGHNAPASA-N
XLogP5.00
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 118508850) is N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is COc1c(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c2c1Cl.
What is the InChIKey of N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is RTAKYUXICKDOSP-FPGHNAPASA-N. The full InChI is InChI=1S/C25H26ClFN4O5S/c1-33-23-17(31-37(32)8-2-3-9-37)11-16-21(22(23)26)25(29-13-28-16)30-15-5-4-14(27)10-19(15)36-20-12-35-18-6-7-34-24(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,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 549.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 118508850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).