(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol

C21H20ClFN4O4S — CID 91801186

IUPAC(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
SMILESO=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@H]4O)ncnc3c2)CCC1
InChIInChI=1S/C21H20ClFN4O4S/c22-14-7-13(27-32(29)4-1-5-32)8-16-20(14)21(25-11-24-16)26-15-3-2-12(23)6-18(15)31-19-10-30-9-17(19)28/h2-3,6-8,11,17,19,28H,1,4-5,9-10H2,(H,24,25,26)/t17-,19+/m1/s1
InChIKeyXCQQKYFEUUGRAR-MJGOQNOKSA-N
MW478.93 g/mol
LogP3.81
Rot. Bonds5

About (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol

(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol (PubChem CID 91801186) has the molecular formula C21H20ClFN4O4S and a molecular weight of 478.93 g/mol. Its IUPAC name is (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
PubChem CID91801186
Molecular FormulaC21H20ClFN4O4S
Molecular Weight478.93 g/mol
Exact Mass478.09
IUPAC Name(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol
SMILESO=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@H]4O)ncnc3c2)CCC1
InChIInChI=1S/C21H20ClFN4O4S/c22-14-7-13(27-32(29)4-1-5-32)8-16-20(14)21(25-11-24-16)26-15-3-2-12(23)6-18(15)31-19-10-30-9-17(19)28/h2-3,6-8,11,17,19,28H,1,4-5,9-10H2,(H,24,25,26)/t17-,19+/m1/s1
InChIKeyXCQQKYFEUUGRAR-MJGOQNOKSA-N
XLogP3.81
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol (CID 91801186) is (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol is O=S1(=Nc2cc(Cl)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@H]4O)ncnc3c2)CCC1.
What is the InChIKey of (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
The InChIKey is XCQQKYFEUUGRAR-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S/c22-14-7-13(27-32(29)4-1-5-32)8-16-20(14)21(25-11-24-16)26-15-3-2-12(23)6-18(15)31-19-10-30-9-17(19)28/h2-3,6-8,11,17,19,28H,1,4-5,9-10H2,(H,24,25,26)/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol?
(3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol has a molecular weight of 478.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[[5-chloro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]oxolan-3-ol is sourced from PubChem (CID 91801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).