N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide

C23H21ClFN5O — CID 78110585

IUPACN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClFN5O/c1-30(2)12-4-6-22(31)26-11-3-5-16-7-10-21-18(13-16)23(28-15-27-21)29-17-8-9-20(25)19(24)14-17/h4,6-10,13-15H,11-12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeySEHRHPFFEPXGTH-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide

N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide (PubChem CID 78110585) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
PubChem CID78110585
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC NameN-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClFN5O/c1-30(2)12-4-6-22(31)26-11-3-5-16-7-10-21-18(13-16)23(28-15-27-21)29-17-8-9-20(25)19(24)14-17/h4,6-10,13-15H,11-12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeySEHRHPFFEPXGTH-UHFFFAOYSA-N
XLogP3.75
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
CID 71556124
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide (CID 78110585) is N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SEHRHPFFEPXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-30(2)12-4-6-22(31)26-11-3-5-16-7-10-21-18(13-16)23(28-15-27-21)29-17-8-9-20(25)19(24)14-17/h4,6-10,13-15H,11-12H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide?
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 437.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 78110585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).