(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide

C29H33N5O3 — CID 118045091

IUPAC(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
SMILESC#Cc1cc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(CC)CC)cc23)ccc1C
InChIInChI=1S/C29H33N5O3/c1-5-21-15-22(11-10-20(21)4)32-29-24-16-26(33-28(35)9-8-13-34(6-2)7-3)27(17-25(24)30-19-31-29)37-23-12-14-36-18-23/h1,8-11,15-17,19,23H,6-7,12-14,18H2,2-4H3,(H,33,35)(H,30,31,32)/b9-8+
InChIKeyKCUACXNRGOPUJN-CMDGGOBGSA-N
MW499.62 g/mol
LogP4.67
Rot. Bonds10

About (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide

(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide (PubChem CID 118045091) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
PubChem CID118045091
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
SMILESC#Cc1cc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(CC)CC)cc23)ccc1C
InChIInChI=1S/C29H33N5O3/c1-5-21-15-22(11-10-20(21)4)32-29-24-16-26(33-28(35)9-8-13-34(6-2)7-3)27(17-25(24)30-19-31-29)37-23-12-14-36-18-23/h1,8-11,15-17,19,23H,6-7,12-14,18H2,2-4H3,(H,33,35)(H,30,31,32)/b9-8+
InChIKeyKCUACXNRGOPUJN-CMDGGOBGSA-N
XLogP4.67
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608
(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-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 123572435
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935
(E)-N-[4-[3-chloro-4-(2-pyridin-2-ylethyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 70856591
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 167438277
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857

Frequently Asked Questions

What is the IUPAC name of (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide (CID 118045091) is (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide is C#Cc1cc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(CC)CC)cc23)ccc1C.
What is the InChIKey of (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
The InChIKey is KCUACXNRGOPUJN-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-5-21-15-22(11-10-20(21)4)32-29-24-16-26(33-28(35)9-8-13-34(6-2)7-3)27(17-25(24)30-19-31-29)37-23-12-14-36-18-23/h1,8-11,15-17,19,23H,6-7,12-14,18H2,2-4H3,(H,33,35)(H,30,31,32)/b9-8+.
What are the key properties of (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide?
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 499.62 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 118045091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).