ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile

C25H24FN9O — CID 144567178

About ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile

ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile (PubChem CID 144567178) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
• PubChem CID: 144567178
• Molecular Formula: C25H24FN9O
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.21
• IUPAC Name: ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
• SMILES: CC.CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1cccc(C#N)c1
• InChI: InChI=1S/C23H18FN9O.C2H6/c1-2-16(30-21-19-20(27-11-26-19)28-12-29-21)22-31-17-8-4-7-15(24)18(17)23(34)33(22)32-14-6-3-5-13(9-14)10-25;1-2/h3-9,11-12,16,32H,2H2,1H3,(H2,26,27,28,29,30);1-2H3
• InChIKey: QSQBFHJWXJXBHO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 137.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile?

The IUPAC name of ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile (CID 144567178) is ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile.

What is the SMILES notation for ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile?

The canonical SMILES for ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile is CC.CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1cccc(C#N)c1.

What is the InChIKey of ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile?

The InChIKey is QSQBFHJWXJXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN9O.C2H6/c1-2-16(30-21-19-20(27-11-26-19)28-12-29-21)22-31-17-8-4-7-15(24)18(17)23(34)33(22)32-14-6-3-5-13(9-14)10-25;1-2/h3-9,11-12,16,32H,2H2,1H3,(H2,26,27,28,29,30);1-2H3.

What are the key properties of ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile?

ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile has a molecular weight of 485.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile is sourced from PubChem (CID 144567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).