(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one

C55H59ClF2N8O6 — CID 160822255

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1[C@H]2COC[C@@H]12.Cc1cc(Nc2ncnc3cc(OCC4[C@H]5COC[C@@H]45)c(CC(=O)/C=C/CN(C)C)cc23)ccc1F
InChIInChI=1S/C28H31FN4O3.C27H28ClFN4O3/c1-17-9-19(6-7-25(17)29)32-28-21-11-18(10-20(34)5-4-8-33(2)3)27(12-26(21)30-16-31-28)36-15-24-22-13-35-14-23(22)24;1-33(2)7-3-4-18(34)8-16-9-19-25(11-26(16)36-14-22-20-12-35-13-21(20)22)30-15-31-27(19)32-17-5-6-24(29)23(28)10-17/h4-7,9,11-12,16,22-24H,8,10,13-15H2,1-3H3,(H,30,31,32);3-6,9-11,15,20-22H,7-8,12-14H2,1-2H3,(H,30,31,32)/b5-4+;4-3+/t22-,23+,24?;20-,21+,22?
InChIKeySFRWIYYOUAEQQQ-AJUAWKQBSA-N
MW1001.58 g/mol
LogP8.99
Rot. Bonds20

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 160822255) has the molecular formula C55H59ClF2N8O6 and a molecular weight of 1001.58 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
PubChem CID160822255
Molecular FormulaC55H59ClF2N8O6
Molecular Weight1001.58 g/mol
Exact Mass1000.42
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1[C@H]2COC[C@@H]12.Cc1cc(Nc2ncnc3cc(OCC4[C@H]5COC[C@@H]45)c(CC(=O)/C=C/CN(C)C)cc23)ccc1F
InChIInChI=1S/C28H31FN4O3.C27H28ClFN4O3/c1-17-9-19(6-7-25(17)29)32-28-21-11-18(10-20(34)5-4-8-33(2)3)27(12-26(21)30-16-31-28)36-15-24-22-13-35-14-23(22)24;1-33(2)7-3-4-18(34)8-16-9-19-25(11-26(16)36-14-22-20-12-35-13-21(20)22)30-15-31-27(19)32-17-5-6-24(29)23(28)10-17/h4-7,9,11-12,16,22-24H,8,10,13-15H2,1-3H3,(H,30,31,32);3-6,9-11,15,20-22H,7-8,12-14H2,1-2H3,(H,30,31,32)/b5-4+;4-3+/t22-,23+,24?;20-,21+,22?
InChIKeySFRWIYYOUAEQQQ-AJUAWKQBSA-N
XLogP8.99
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.58
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-bromo-1-[4-(3-chloro-4-fluoroanilino)-7-[[(2S)-1,4-dioxan-2-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
CID 161374504
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(E)-5-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 158496944
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)-7-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]but-2-enamide
CID 118857941
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
(E)-N-[7-[[(3R,3aR,6S,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 71014245
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 148648061
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one (CID 160822255) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1[C@H]2COC[C@@H]12.Cc1cc(Nc2ncnc3cc(OCC4[C@H]5COC[C@@H]45)c(CC(=O)/C=C/CN(C)C)cc23)ccc1F.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
The InChIKey is SFRWIYYOUAEQQQ-AJUAWKQBSA-N. The full InChI is InChI=1S/C28H31FN4O3.C27H28ClFN4O3/c1-17-9-19(6-7-25(17)29)32-28-21-11-18(10-20(34)5-4-8-33(2)3)27(12-26(21)30-16-31-28)36-15-24-22-13-35-14-23(22)24;1-33(2)7-3-4-18(34)8-16-9-19-25(11-26(16)36-14-22-20-12-35-13-21(20)22)30-15-31-27(19)32-17-5-6-24(29)23(28)10-17/h4-7,9,11-12,16,22-24H,8,10,13-15H2,1-3H3,(H,30,31,32);3-6,9-11,15,20-22H,7-8,12-14H2,1-2H3,(H,30,31,32)/b5-4+;4-3+/t22-,23+,24?;20-,21+,22?.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 1001.58 g/mol, XLogP of 8.99, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 160822255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).