2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide

C25H19FN6O2S — CID 122546311

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)Nc4ccc(F)c(O)c4)s3)cc12
InChIInChI=1S/C25H19FN6O2S/c26-19-6-4-15(11-21(19)33)32-25(34)17-2-1-9-28-24(17)29-12-16-5-8-22(35-16)14-3-7-20-18(10-14)23(27)31-13-30-20/h1-11,13,33H,12H2,(H,28,29)(H,32,34)(H2,27,30,31)
InChIKeyMTHGCFQGAMHQJG-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.04
Rot. Bonds6

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide (PubChem CID 122546311) has the molecular formula C25H19FN6O2S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
PubChem CID122546311
Molecular FormulaC25H19FN6O2S
Molecular Weight486.53 g/mol
Exact Mass486.13
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)Nc4ccc(F)c(O)c4)s3)cc12
InChIInChI=1S/C25H19FN6O2S/c26-19-6-4-15(11-21(19)33)32-25(34)17-2-1-9-28-24(17)29-12-16-5-8-22(35-16)14-3-7-20-18(10-14)23(27)31-13-30-20/h1-11,13,33H,12H2,(H,28,29)(H,32,34)(H2,27,30,31)
InChIKeyMTHGCFQGAMHQJG-UHFFFAOYSA-N
XLogP5.04
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide (CID 122546311) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncccc4C(=O)Nc4ccc(F)c(O)c4)s3)cc12.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide?
The InChIKey is MTHGCFQGAMHQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2S/c26-19-6-4-15(11-21(19)33)32-25(34)17-2-1-9-28-24(17)29-12-16-5-8-22(35-16)14-3-7-20-18(10-14)23(27)31-13-30-20/h1-11,13,33H,12H2,(H,28,29)(H,32,34)(H2,27,30,31).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 122546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).