N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide

C19H13FN4O — CID 141376733

IUPACN-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
SMILESC#Cc1cccc(Nc2nc(F)nc3ccc(NC(=O)C=C)cc23)c1
InChIInChI=1S/C19H13FN4O/c1-3-12-6-5-7-13(10-12)22-18-15-11-14(21-17(25)4-2)8-9-16(15)23-19(20)24-18/h1,4-11H,2H2,(H,21,25)(H,22,23,24)
InChIKeyDLMIRWXFBCJWPF-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.62
Rot. Bonds4

About N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide

N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide (PubChem CID 141376733) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
PubChem CID141376733
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC NameN-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
SMILESC#Cc1cccc(Nc2nc(F)nc3ccc(NC(=O)C=C)cc23)c1
InChIInChI=1S/C19H13FN4O/c1-3-12-6-5-7-13(10-12)22-18-15-11-14(21-17(25)4-2)8-9-16(15)23-19(20)24-18/h1,4-11H,2H2,(H,21,25)(H,22,23,24)
InChIKeyDLMIRWXFBCJWPF-UHFFFAOYSA-N
XLogP3.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-chloro-4-(3-ethynylanilino)quinazolin-6-yl]prop-2-enamide
CID 141376723
N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 72945807
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449764
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
CID 58191988
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide (CID 141376733) is N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide is C#Cc1cccc(Nc2nc(F)nc3ccc(NC(=O)C=C)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide?
The InChIKey is DLMIRWXFBCJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O/c1-3-12-6-5-7-13(10-12)22-18-15-11-14(21-17(25)4-2)8-9-16(15)23-19(20)24-18/h1,4-11H,2H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide?
N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide has a molecular weight of 332.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 141376733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).