6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C27H22ClFN4O3 — CID 157459242

IUPAC6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(CC5=NC6COCC6O5)cc34)cc2Cl)c1
InChIInChI=1S/C27H22ClFN4O3/c28-21-11-19(5-7-24(21)35-12-17-2-1-3-18(29)8-17)32-27-20-9-16(4-6-22(20)30-15-31-27)10-26-33-23-13-34-14-25(23)36-26/h1-9,11,15,23,25H,10,12-14H2,(H,30,31,32)
InChIKeyMNGXRZMDAPZIRP-UHFFFAOYSA-N
MW504.95 g/mol
LogP5.48
Rot. Bonds7

About 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 157459242) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
PubChem CID157459242
Molecular FormulaC27H22ClFN4O3
Molecular Weight504.95 g/mol
Exact Mass504.14
IUPAC Name6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(CC5=NC6COCC6O5)cc34)cc2Cl)c1
InChIInChI=1S/C27H22ClFN4O3/c28-21-11-19(5-7-24(21)35-12-17-2-1-3-18(29)8-17)32-27-20-9-16(4-6-22(20)30-15-31-27)10-26-33-23-13-34-14-25(23)36-26/h1-9,11,15,23,25H,10,12-14H2,(H,30,31,32)
InChIKeyMNGXRZMDAPZIRP-UHFFFAOYSA-N
XLogP5.48
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine with MolForge

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Related Compounds

Allitinib
CID 24739943
Epertinib
CID 46701811
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329492
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 122196556
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-ol
CID 24737707
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
4-[3-Chloro-4-(3-fluorobenzyloxy)-phenylamino]-6,7-dimethoxy-quinazoline
CID 24737855
(E)-3-(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phen-ylamino)quinazolin-6-yl)phenyl)-N-hydroxy-acrylamide
CID 42596953
[3-Chloro-4-(pyridin-2-ylmethoxy)-phenyl]-[5-(tetrahydro-pyran-4-yloxy)-quinazolin-4-yl]-amine
CID 44403429

Frequently Asked Questions

What is the IUPAC name of 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 157459242) is 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(CC5=NC6COCC6O5)cc34)cc2Cl)c1.
What is the InChIKey of 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
The InChIKey is MNGXRZMDAPZIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-21-11-19(5-7-24(21)35-12-17-2-1-3-18(29)8-17)32-27-20-9-16(4-6-22(20)30-15-31-27)10-26-33-23-13-34-14-25(23)36-26/h1-9,11,15,23,25H,10,12-14H2,(H,30,31,32).
What are the key properties of 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?
6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 504.95 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 157459242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).