N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine

C117H100ClF7N18O3 — CID 161099934

IUPACN-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1cc(Cl)ccc1C#CCCNc1ncnc2ccccc12.COCc1cc(F)ccc1C#CCCNc1ncnc2ccccc12.COCc1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FCc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C20H18ClN3O.C20H18FN3O.C20H19N3O.C19H14F3N3.C19H15F2N3.C19H16FN3/c2*1-25-13-16-12-17(21)10-9-15(16)6-4-5-11-22-20-18-7-2-3-8-19(18)23-14-24-20;1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20;20-19(21,22)16-10-3-1-7-14(16)8-5-6-12-23-18-15-9-2-4-11-17(15)24-13-25-18;20-18(21)15-9-2-1-7-14(15)8-5-6-12-22-19-16-10-3-4-11-17(16)23-13-24-19;20-13-16-9-2-1-7-15(16)8-5-6-12-21-19-17-10-3-4-11-18(17)22-14-23-19/h2*2-3,7-10,12,14H,5,11,13H2,1H3,(H,22,23,24);2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23);1-4,7,9-11,13H,6,12H2,(H,23,24,25);1-4,7,9-11,13,18H,6,12H2,(H,22,23,24);1-4,7,9-11,14H,6,12-13H2,(H,21,22,23)
InChIKeyUIHCHQQPTFSXIM-UHFFFAOYSA-N
MW1974.65 g/mol
LogP24.56
Rot. Bonds26

About N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine

N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 161099934) has the molecular formula C117H100ClF7N18O3 and a molecular weight of 1974.65 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID161099934
Molecular FormulaC117H100ClF7N18O3
Molecular Weight1974.65 g/mol
Exact Mass1972.78
IUPAC NameN-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1cc(Cl)ccc1C#CCCNc1ncnc2ccccc12.COCc1cc(F)ccc1C#CCCNc1ncnc2ccccc12.COCc1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FCc1ccccc1C#CCCNc1ncnc2ccccc12
InChIInChI=1S/C20H18ClN3O.C20H18FN3O.C20H19N3O.C19H14F3N3.C19H15F2N3.C19H16FN3/c2*1-25-13-16-12-17(21)10-9-15(16)6-4-5-11-22-20-18-7-2-3-8-19(18)23-14-24-20;1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20;20-19(21,22)16-10-3-1-7-14(16)8-5-6-12-23-18-15-9-2-4-11-17(15)24-13-25-18;20-18(21)15-9-2-1-7-14(15)8-5-6-12-22-19-16-10-3-4-11-17(16)23-13-24-19;20-13-16-9-2-1-7-15(16)8-5-6-12-21-19-17-10-3-4-11-18(17)22-14-23-19/h2*2-3,7-10,12,14H,5,11,13H2,1H3,(H,22,23,24);2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23);1-4,7,9-11,13H,6,12H2,(H,23,24,25);1-4,7,9-11,13,18H,6,12H2,(H,22,23,24);1-4,7,9-11,14H,6,12-13H2,(H,21,22,23)
InChIKeyUIHCHQQPTFSXIM-UHFFFAOYSA-N
XLogP24.56
TPSA254.55 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.65
LogP ≤ 524.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 161099934) is N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine is COCc1cc(Cl)ccc1C#CCCNc1ncnc2ccccc12.COCc1cc(F)ccc1C#CCCNc1ncnc2ccccc12.COCc1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FC(F)c1ccccc1C#CCCNc1ncnc2ccccc12.FCc1ccccc1C#CCCNc1ncnc2ccccc12.
What is the InChIKey of N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is UIHCHQQPTFSXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O.C20H18FN3O.C20H19N3O.C19H14F3N3.C19H15F2N3.C19H16FN3/c2*1-25-13-16-12-17(21)10-9-15(16)6-4-5-11-22-20-18-7-2-3-8-19(18)23-14-24-20;1-24-14-17-10-3-2-8-16(17)9-6-7-13-21-20-18-11-4-5-12-19(18)22-15-23-20;20-19(21,22)16-10-3-1-7-14(16)8-5-6-12-23-18-15-9-2-4-11-17(15)24-13-25-18;20-18(21)15-9-2-1-7-14(15)8-5-6-12-22-19-16-10-3-4-11-17(16)23-13-24-19;20-13-16-9-2-1-7-15(16)8-5-6-12-21-19-17-10-3-4-11-18(17)22-14-23-19/h2*2-3,7-10,12,14H,5,11,13H2,1H3,(H,22,23,24);2-5,8,10-12,15H,7,13-14H2,1H3,(H,21,22,23);1-4,7,9-11,13H,6,12H2,(H,23,24,25);1-4,7,9-11,13,18H,6,12H2,(H,22,23,24);1-4,7,9-11,14H,6,12-13H2,(H,21,22,23).
What are the key properties of N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 1974.65 g/mol, XLogP of 24.56, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(difluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[4-fluoro-2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(fluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine;N-[4-[2-(trifluoromethyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 161099934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).