1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine

C23H25F5N8 — CID 145421143

About 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine

1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine (PubChem CID 145421143) has the molecular formula C23H25F5N8 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine.

Molecular Properties

• Compound Name: 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
• PubChem CID: 145421143
• Molecular Formula: C23H25F5N8
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine
• SMILES: Nc1c(N(N)Cc2ccccc2C(F)(F)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(N)(N)C1
• InChI: InChI=1S/C23H25F5N8/c24-22(25,15-7-2-1-3-8-15)20-33-18(35-11-10-21(30,31)13-35)17(29)19(34-20)36(32)12-14-6-4-5-9-16(14)23(26,27)28/h1-9H,10-13,29-32H2
• InChIKey: FHKNCMAIFLNQFT-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 136.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?

The IUPAC name of 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine (CID 145421143) is 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine.

What is the SMILES notation for 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?

The canonical SMILES for 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine is Nc1c(N(N)Cc2ccccc2C(F)(F)F)nc(C(F)(F)c2ccccc2)nc1N1CCC(N)(N)C1.

What is the InChIKey of 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?

The InChIKey is FHKNCMAIFLNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N8/c24-22(25,15-7-2-1-3-8-15)20-33-18(35-11-10-21(30,31)13-35)17(29)19(34-20)36(32)12-14-6-4-5-9-16(14)23(26,27)28/h1-9H,10-13,29-32H2.

What are the key properties of 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine?

1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine has a molecular weight of 508.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-6-[amino-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-[difluoro(phenyl)methyl]pyrimidin-4-yl]pyrrolidine-3,3-diamine is sourced from PubChem (CID 145421143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).