4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine

C19H24ClF2N7O — CID 147423998

About 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine

4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine (PubChem CID 147423998) has the molecular formula C19H24ClF2N7O and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
• PubChem CID: 147423998
• Molecular Formula: C19H24ClF2N7O
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.17
• IUPAC Name: 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
• SMILES: CNN(Cc1ccccc1Cl)c1nc(NC2COC2)nc(N2CCC(F)(F)C2)c1N
• InChI: InChI=1S/C19H24ClF2N7O/c1-24-29(8-12-4-2-3-5-14(12)20)17-15(23)16(28-7-6-19(21,22)11-28)26-18(27-17)25-13-9-30-10-13/h2-5,13,24H,6-11,23H2,1H3,(H,25,26,27)
• InChIKey: DTAVBDVQJMXCNP-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine?

The IUPAC name of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine (CID 147423998) is 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine?

The canonical SMILES for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine is CNN(Cc1ccccc1Cl)c1nc(NC2COC2)nc(N2CCC(F)(F)C2)c1N.

What is the InChIKey of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine?

The InChIKey is DTAVBDVQJMXCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N7O/c1-24-29(8-12-4-2-3-5-14(12)20)17-15(23)16(28-7-6-19(21,22)11-28)26-18(27-17)25-13-9-30-10-13/h2-5,13,24H,6-11,23H2,1H3,(H,25,26,27).

What are the key properties of 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine?

4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine has a molecular weight of 439.90 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine is sourced from PubChem (CID 147423998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).