2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C22H17F2N7O — CID 146625888

About 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 146625888) has the molecular formula C22H17F2N7O and a molecular weight of 433.42 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 146625888
• Molecular Formula: C22H17F2N7O
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.15
• IUPAC Name: 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C22H17F2N7O/c1-11(28-20-15(10-25)19(26)29-22(27)30-20)17-8-12-4-2-7-16(24)18(12)21(32)31(17)14-6-3-5-13(23)9-14/h2-9,11H,1H3,(H5,26,27,28,29,30)/t11-/m0/s1
• InChIKey: VKWYCUWAQYRIND-NSHDSACASA-N
• XLogP: 3.27
• TPSA: 135.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 146625888) is 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is VKWYCUWAQYRIND-NSHDSACASA-N. The full InChI is InChI=1S/C22H17F2N7O/c1-11(28-20-15(10-25)19(26)29-22(27)30-20)17-8-12-4-2-7-16(24)18(12)21(32)31(17)14-6-3-5-13(23)9-14/h2-9,11H,1H3,(H5,26,27,28,29,30)/t11-/m0/s1.

What are the key properties of 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 433.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 146625888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).