3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C25H25FN8O — CID 144566928

About 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 144566928) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• PubChem CID: 144566928
• Molecular Formula: C25H25FN8O
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
• SMILES: CCCc1cccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(Nc3ccc(F)cc3C)c(=O)c12
• InChI: InChI=1S/C25H25FN8O/c1-4-6-16-7-5-8-19-20(16)25(35)34(33-18-10-9-17(26)11-14(18)2)24(32-19)15(3)31-23-21-22(28-12-27-21)29-13-30-23/h5,7-13,15,33H,4,6H2,1-3H3,(H2,27,28,29,30,31)/t15-/m0/s1
• InChIKey: UGKAGKWNWOXXGT-HNNXBMFYSA-N
• XLogP: 4.51
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The IUPAC name of 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 144566928) is 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

What is the SMILES notation for 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The canonical SMILES for 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CCCc1cccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(Nc3ccc(F)cc3C)c(=O)c12.

What is the InChIKey of 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

The InChIKey is UGKAGKWNWOXXGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-4-6-16-7-5-8-19-20(16)25(35)34(33-18-10-9-17(26)11-14(18)2)24(32-19)15(3)31-23-21-22(28-12-27-21)29-13-30-23/h5,7-13,15,33H,4,6H2,1-3H3,(H2,27,28,29,30,31)/t15-/m0/s1.

What are the key properties of 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?

3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 472.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 144566928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).