N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine

C23H24ClFN4O5S — CID 129116228

IUPACN-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
SMILESCO[C@@H]1COC2[C@H](Oc3cc(F)ccc3Nc3ncnc4cc(N=S(C)(C)=O)cc(Cl)c34)CO[C@@H]21
InChIInChI=1S/C23H24ClFN4O5S/c1-31-18-9-32-22-19(10-33-21(18)22)34-17-6-12(25)4-5-15(17)28-23-20-14(24)7-13(29-35(2,3)30)8-16(20)26-11-27-23/h4-8,11,18-19,21-22H,9-10H2,1-3H3,(H,26,27,28)/t18-,19-,21-,22?/m1/s1
InChIKeyTYCSTCYNLIJUHN-IGVHTGPWSA-N
MW522.99 g/mol
LogP4.09
Rot. Bonds6

About N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine

N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine (PubChem CID 129116228) has the molecular formula C23H24ClFN4O5S and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
PubChem CID129116228
Molecular FormulaC23H24ClFN4O5S
Molecular Weight522.99 g/mol
Exact Mass522.11
IUPAC NameN-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
SMILESCO[C@@H]1COC2[C@H](Oc3cc(F)ccc3Nc3ncnc4cc(N=S(C)(C)=O)cc(Cl)c34)CO[C@@H]21
InChIInChI=1S/C23H24ClFN4O5S/c1-31-18-9-32-22-19(10-33-21(18)22)34-17-6-12(25)4-5-15(17)28-23-20-14(24)7-13(29-35(2,3)30)8-16(20)26-11-27-23/h4-8,11,18-19,21-22H,9-10H2,1-3H3,(H,26,27,28)/t18-,19-,21-,22?/m1/s1
InChIKeyTYCSTCYNLIJUHN-IGVHTGPWSA-N
XLogP4.09
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine?
The IUPAC name of N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine (CID 129116228) is N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine?
The canonical SMILES for N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine is CO[C@@H]1COC2[C@H](Oc3cc(F)ccc3Nc3ncnc4cc(N=S(C)(C)=O)cc(Cl)c34)CO[C@@H]21.
What is the InChIKey of N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine?
The InChIKey is TYCSTCYNLIJUHN-IGVHTGPWSA-N. The full InChI is InChI=1S/C23H24ClFN4O5S/c1-31-18-9-32-22-19(10-33-21(18)22)34-17-6-12(25)4-5-15(17)28-23-20-14(24)7-13(29-35(2,3)30)8-16(20)26-11-27-23/h4-8,11,18-19,21-22H,9-10H2,1-3H3,(H,26,27,28)/t18-,19-,21-,22?/m1/s1.
What are the key properties of N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine?
N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine has a molecular weight of 522.99 g/mol, XLogP of 4.09, 6 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)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine is sourced from PubChem (CID 129116228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).