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

C27H31FN4O5S — CID 90140538

IUPACN-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12
InChIInChI=1S/C27H31FN4O5S/c1-3-34-22-13-35-26-23(14-36-25(22)26)37-21-11-17(28)6-7-19(21)31-27-24-16(2)10-18(12-20(24)29-15-30-27)32-38(33)8-4-5-9-38/h6-7,10-12,15,22-23,25-26H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31)/t22-,23-,25-,26-/m1/s1
InChIKeyLJCVUJARPJQRPC-OQUNMALSSA-N
MW542.63 g/mol
LogP4.66
Rot. Bonds7

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

N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 90140538) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID90140538
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC NameN-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12
InChIInChI=1S/C27H31FN4O5S/c1-3-34-22-13-35-26-23(14-36-25(22)26)37-21-11-17(28)6-7-19(21)31-27-24-16(2)10-18(12-20(24)29-15-30-27)32-38(33)8-4-5-9-38/h6-7,10-12,15,22-23,25-26H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31)/t22-,23-,25-,26-/m1/s1
InChIKeyLJCVUJARPJQRPC-OQUNMALSSA-N
XLogP4.66
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
N-[2-[(3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-4-fluorophenyl]-5,7-dimethylquinazolin-4-amine
CID 123197780
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
CID 118146183
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
N-[2-[[(3aR,6aR)-3-methoxy-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 139397217
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
CID 158832079
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 90140538) is N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is CCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12.
What is the InChIKey of N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is LJCVUJARPJQRPC-OQUNMALSSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-3-34-22-13-35-26-23(14-36-25(22)26)37-21-11-17(28)6-7-19(21)31-27-24-16(2)10-18(12-20(24)29-15-30-27)32-38(33)8-4-5-9-38/h6-7,10-12,15,22-23,25-26H,3-5,8-9,13-14H2,1-2H3,(H,29,30,31)/t22-,23-,25-,26-/m1/s1.
What are the key properties of N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 542.63 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 90140538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).