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

C26H29FN4O6S — CID 129117125

IUPACN-[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
SMILESCOc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3COC4[C@H](OC)CO[C@@H]43)c12
InChIInChI=1S/C26H29FN4O6S/c1-33-20-11-16(31-38(32)7-3-4-8-38)10-18-23(20)26(29-14-28-18)30-17-6-5-15(27)9-19(17)37-22-13-36-24-21(34-2)12-35-25(22)24/h5-6,9-11,14,21-22,24-25H,3-4,7-8,12-13H2,1-2H3,(H,28,29,30)/t21-,22-,24?,25-/m1/s1
InChIKeyUTLBWJZPVDYNLA-YFMLKLAXSA-N
MW544.61 g/mol
LogP3.97
Rot. Bonds7

About 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

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 (PubChem CID 129117125) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID129117125
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC NameN-[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
SMILESCOc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3COC4[C@H](OC)CO[C@@H]43)c12
InChIInChI=1S/C26H29FN4O6S/c1-33-20-11-16(31-38(32)7-3-4-8-38)10-18-23(20)26(29-14-28-18)30-17-6-5-15(27)9-19(17)37-22-13-36-24-21(34-2)12-35-25(22)24/h5-6,9-11,14,21-22,24-25H,3-4,7-8,12-13H2,1-2H3,(H,28,29,30)/t21-,22-,24?,25-/m1/s1
InChIKeyUTLBWJZPVDYNLA-YFMLKLAXSA-N
XLogP3.97
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3COC4[C@H](OC)CO[C@@H]43)c12.
What is the InChIKey of 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?
The InChIKey is UTLBWJZPVDYNLA-YFMLKLAXSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-33-20-11-16(31-38(32)7-3-4-8-38)10-18-23(20)26(29-14-28-18)30-17-6-5-15(27)9-19(17)37-22-13-36-24-21(34-2)12-35-25(22)24/h5-6,9-11,14,21-22,24-25H,3-4,7-8,12-13H2,1-2H3,(H,28,29,30)/t21-,22-,24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129117125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).