3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile

C21H27FN6O2 — CID 71172283

About 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile

3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile (PubChem CID 71172283) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
• PubChem CID: 71172283
• Molecular Formula: C21H27FN6O2
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.22
• IUPAC Name: 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
• SMILES: Cc1c(N2C[C@@H](CNCCC#N)[C@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C21H27FN6O2/c1-12-10-26(11-14(12)9-25-7-3-6-23)19-13(2)18-16(8-17(19)22)20(29)28(24)21(30)27(18)15-4-5-15/h8,12,14-15,25H,3-5,7,9-11,24H2,1-2H3/t12-,14-/m1/s1
• InChIKey: NNZSBOTZNRGJNN-TZMCWYRMSA-N
• XLogP: 1.24
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile?

The IUPAC name of 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile (CID 71172283) is 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile.

What is the SMILES notation for 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile?

The canonical SMILES for 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile is Cc1c(N2C[C@@H](CNCCC#N)[C@H](C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.

What is the InChIKey of 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile?

The InChIKey is NNZSBOTZNRGJNN-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-12-10-26(11-14(12)9-25-7-3-6-23)19-13(2)18-16(8-17(19)22)20(29)28(24)21(30)27(18)15-4-5-15/h8,12,14-15,25H,3-5,7,9-11,24H2,1-2H3/t12-,14-/m1/s1.

What are the key properties of 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile?

3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile has a molecular weight of 414.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile is sourced from PubChem (CID 71172283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).