(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

C28H28FN5O2 — CID 118857941

IUPAC(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
SMILESCc1cc(Nc2ncnc3cc(C#CC4[C@H]5COC[C@@H]45)c(NC(=O)/C=C/CN(C)C)cc23)ccc1F
InChIInChI=1S/C28H28FN5O2/c1-17-11-19(7-9-24(17)29)32-28-21-13-25(33-27(35)5-4-10-34(2)3)18(12-26(21)30-16-31-28)6-8-20-22-14-36-15-23(20)22/h4-5,7,9,11-13,16,20,22-23H,10,14-15H2,1-3H3,(H,33,35)(H,30,31,32)/b5-4+/t20?,22-,23+
InChIKeySMJHZJKENSUXJM-AKDMAJJWSA-N
MW485.56 g/mol
LogP4.12
Rot. Bonds6

About (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

(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 (PubChem CID 118857941) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118857941
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name(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
SMILESCc1cc(Nc2ncnc3cc(C#CC4[C@H]5COC[C@@H]45)c(NC(=O)/C=C/CN(C)C)cc23)ccc1F
InChIInChI=1S/C28H28FN5O2/c1-17-11-19(7-9-24(17)29)32-28-21-13-25(33-27(35)5-4-10-34(2)3)18(12-26(21)30-16-31-28)6-8-20-22-14-36-15-23(20)22/h4-5,7,9,11-13,16,20,22-23H,10,14-15H2,1-3H3,(H,33,35)(H,30,31,32)/b5-4+/t20?,22-,23+
InChIKeySMJHZJKENSUXJM-AKDMAJJWSA-N
XLogP4.12
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134527521
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one
CID 158219649
(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
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
(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
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 90207283
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2ncnc3cc(C#CC4[C@H]5COC[C@@H]45)c(NC(=O)/C=C/CN(C)C)cc23)ccc1F.
What is the InChIKey of (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?
The InChIKey is SMJHZJKENSUXJM-AKDMAJJWSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-17-11-19(7-9-24(17)29)32-28-21-13-25(33-27(35)5-4-10-34(2)3)18(12-26(21)30-16-31-28)6-8-20-22-14-36-15-23(20)22/h4-5,7,9,11-13,16,20,22-23H,10,14-15H2,1-3H3,(H,33,35)(H,30,31,32)/b5-4+/t20?,22-,23+.
What are the key properties of (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?
(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 has a molecular weight of 485.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118857941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).