4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide

C26H20FN7O2S — CID 162767226

IUPAC4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide
SMILESCc1ccc(NC(=O)Cc2csc(-c3ccncc3)n2)cc1-c1ccc2nc(C(N)=O)nc(N)c2c1F
InChIInChI=1S/C26H20FN7O2S/c1-13-2-3-15(31-20(35)11-16-12-37-26(32-16)14-6-8-30-9-7-14)10-18(13)17-4-5-19-21(22(17)27)23(28)34-25(33-19)24(29)36/h2-10,12H,11H2,1H3,(H2,29,36)(H,31,35)(H2,28,33,34)
InChIKeyPMAFVGXMUBBJHY-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.13
Rot. Bonds6

About 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide

4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide (PubChem CID 162767226) has the molecular formula C26H20FN7O2S and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide
PubChem CID162767226
Molecular FormulaC26H20FN7O2S
Molecular Weight513.56 g/mol
Exact Mass513.14
IUPAC Name4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide
SMILESCc1ccc(NC(=O)Cc2csc(-c3ccncc3)n2)cc1-c1ccc2nc(C(N)=O)nc(N)c2c1F
InChIInChI=1S/C26H20FN7O2S/c1-13-2-3-15(31-20(35)11-16-12-37-26(32-16)14-6-8-30-9-7-14)10-18(13)17-4-5-19-21(22(17)27)23(28)34-25(33-19)24(29)36/h2-10,12H,11H2,1H3,(H2,29,36)(H,31,35)(H2,28,33,34)
InChIKeyPMAFVGXMUBBJHY-UHFFFAOYSA-N
XLogP4.13
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide?
The IUPAC name of 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide (CID 162767226) is 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide.
What is the SMILES notation for 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide?
The canonical SMILES for 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide is Cc1ccc(NC(=O)Cc2csc(-c3ccncc3)n2)cc1-c1ccc2nc(C(N)=O)nc(N)c2c1F.
What is the InChIKey of 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide?
The InChIKey is PMAFVGXMUBBJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O2S/c1-13-2-3-15(31-20(35)11-16-12-37-26(32-16)14-6-8-30-9-7-14)10-18(13)17-4-5-19-21(22(17)27)23(28)34-25(33-19)24(29)36/h2-10,12H,11H2,1H3,(H2,29,36)(H,31,35)(H2,28,33,34).
What are the key properties of 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide?
4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-6-[2-methyl-5-[[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]quinazoline-2-carboxamide is sourced from PubChem (CID 162767226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).