3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione

C21H27FN6O3 — CID 58945003

About 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione

3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione (PubChem CID 58945003) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
• PubChem CID: 58945003
• Molecular Formula: C21H27FN6O3
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.21
• IUPAC Name: 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
• SMILES: [C-]#[N+]CC(C)NCC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
• InChI: InChI=1S/C21H27FN6O3/c1-12(9-24-2)25-10-13-6-7-26(11-13)18-16(22)8-15-17(19(18)31-3)27(14-4-5-14)21(30)28(23)20(15)29/h8,12-14,25H,4-7,9-11,23H2,1,3H3
• InChIKey: FSWAZXMHMDRTAY-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?

The IUPAC name of 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione (CID 58945003) is 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione.

What is the SMILES notation for 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?

The canonical SMILES for 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione is [C-]#[N+]CC(C)NCC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1.

What is the InChIKey of 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?

The InChIKey is FSWAZXMHMDRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-12(9-24-2)25-10-13-6-7-26(11-13)18-16(22)8-15-17(19(18)31-3)27(14-4-5-14)21(30)28(23)20(15)29/h8,12-14,25H,4-7,9-11,23H2,1,3H3.

What are the key properties of 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione?

3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione has a molecular weight of 430.48 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 58945003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).