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

C24H24ClFN4O4S — CID 75201808

IUPACN-[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
SMILESO=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCO[C@@H]54)ncnc3c2)CCCC1
InChIInChI=1S/C24H24ClFN4O4S/c25-16-10-15(30-35(31)7-1-2-8-35)11-18-22(16)24(28-13-27-18)29-17-4-3-14(26)9-20(17)34-21-12-33-19-5-6-32-23(19)21/h3-4,9-11,13,19,21,23H,1-2,5-8,12H2,(H,27,28,29)/t19-,21-,23+/m1/s1
InChIKeyCRPBEDUGXTXMDA-LSWJPFSZSA-N
MW519.00 g/mol
LogP4.99
Rot. Bonds5

About 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

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 (PubChem CID 75201808) has the molecular formula C24H24ClFN4O4S and a molecular weight of 519.00 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-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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID75201808
Molecular FormulaC24H24ClFN4O4S
Molecular Weight519.00 g/mol
Exact Mass518.12
IUPAC NameN-[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
SMILESO=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCO[C@@H]54)ncnc3c2)CCCC1
InChIInChI=1S/C24H24ClFN4O4S/c25-16-10-15(30-35(31)7-1-2-8-35)11-18-22(16)24(28-13-27-18)29-17-4-3-14(26)9-20(17)34-21-12-33-19-5-6-32-23(19)21/h3-4,9-11,13,19,21,23H,1-2,5-8,12H2,(H,27,28,29)/t19-,21-,23+/m1/s1
InChIKeyCRPBEDUGXTXMDA-LSWJPFSZSA-N
XLogP4.99
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 75201808) is 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.
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-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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is O=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCO[C@@H]54)ncnc3c2)CCCC1.
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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is CRPBEDUGXTXMDA-LSWJPFSZSA-N. The full InChI is InChI=1S/C24H24ClFN4O4S/c25-16-10-15(30-35(31)7-1-2-8-35)11-18-22(16)24(28-13-27-18)29-17-4-3-14(26)9-20(17)34-21-12-33-19-5-6-32-23(19)21/h3-4,9-11,13,19,21,23H,1-2,5-8,12H2,(H,27,28,29)/t19-,21-,23+/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-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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 519.00 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 75201808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).