(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

C27H23ClFN5O3 — CID 59835184

IUPAC(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
SMILESO[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C27H23ClFN5O3/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32)/t19-,23-,25+/m1/s1
InChIKeyWDCTXSPJIYYWPM-NIDLKEISSA-N
MW519.96 g/mol
LogP5.43
Rot. Bonds6

About (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (PubChem CID 59835184) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
PubChem CID59835184
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
SMILESO[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1
InChIInChI=1S/C27H23ClFN5O3/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32)/t19-,23-,25+/m1/s1
InChIKeyWDCTXSPJIYYWPM-NIDLKEISSA-N
XLogP5.43
TPSA100.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The IUPAC name of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (CID 59835184) is (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.
What is the SMILES notation for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The canonical SMILES for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is O[C@H]1C[C@@H]2OC(Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)=N[C@@H]2C1.
What is the InChIKey of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
The InChIKey is WDCTXSPJIYYWPM-NIDLKEISSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-21-10-18(5-7-24(21)36-13-15-2-1-3-16(29)8-15)32-26-20-9-17(4-6-22(20)30-14-31-26)33-27-34-23-11-19(35)12-25(23)37-27/h1-10,14,19,23,25,35H,11-13H2,(H,33,34)(H,30,31,32)/t19-,23-,25+/m1/s1.
What are the key properties of (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?
(3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol has a molecular weight of 519.96 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is sourced from PubChem (CID 59835184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).