N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid

C59H54F2N14O5Si — CID 158914081

IUPACN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1.O=C(O)c1ncccc1F
InChIInChI=1S/C28H22FN7O2.C25H28N6OSi.C6H4FNO2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26;1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4;7-4-2-1-3-8-5(4)6(9)10/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35);5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30);1-3H,(H,9,10)
InChIKeyJGZVRCZVMSCKSJ-UHFFFAOYSA-N
MW1105.26 g/mol
LogP9.36
Rot. Bonds15

About N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid

N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid (PubChem CID 158914081) has the molecular formula C59H54F2N14O5Si and a molecular weight of 1105.26 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid
PubChem CID158914081
Molecular FormulaC59H54F2N14O5Si
Molecular Weight1105.26 g/mol
Exact Mass1104.41
IUPAC NameN-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1.O=C(O)c1ncccc1F
InChIInChI=1S/C28H22FN7O2.C25H28N6OSi.C6H4FNO2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26;1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4;7-4-2-1-3-8-5(4)6(9)10/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35);5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30);1-3H,(H,9,10)
InChIKeyJGZVRCZVMSCKSJ-UHFFFAOYSA-N
XLogP9.36
TPSA247.92 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.26
LogP ≤ 59.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid?
The IUPAC name of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid (CID 158914081) is N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid is C#Cc1ccc2nc(Nc3cc(OCCNC(=O)c4ncccc4F)cc(-c4cnn(C)c4)c3)ncc2c1.Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCN)c2)cn1.O=C(O)c1ncccc1F.
What is the InChIKey of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid?
The InChIKey is JGZVRCZVMSCKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2.C25H28N6OSi.C6H4FNO2/c1-3-18-6-7-25-20(11-18)15-32-28(35-25)34-22-12-19(21-16-33-36(2)17-21)13-23(14-22)38-10-9-31-27(37)26-24(29)5-4-8-30-26;1-31-17-21(16-28-31)19-12-22(14-23(13-19)32-9-8-26)29-25-27-15-20-11-18(5-6-24(20)30-25)7-10-33(2,3)4;7-4-2-1-3-8-5(4)6(9)10/h1,4-8,11-17H,9-10H2,2H3,(H,31,37)(H,32,34,35);5-6,11-17H,8-9,26H2,1-4H3,(H,27,29,30);1-3H,(H,9,10).
What are the key properties of N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid?
N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid has a molecular weight of 1105.26 g/mol, XLogP of 9.36, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)-5-(1-methylpyrazol-4-yl)phenyl]-6-(2-trimethylsilylethynyl)quinazolin-2-amine;N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]-3-fluoropyridine-2-carboxamide;3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 158914081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).