(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide

C21H25FN10O — CID 25207572

About (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide (PubChem CID 25207572) has the molecular formula C21H25FN10O and a molecular weight of 452.50 g/mol. Its IUPAC name is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 25207572
• Molecular Formula: C21H25FN10O
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.22
• IUPAC Name: (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
• SMILES: CNc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCC[C@@]2(C)C(=O)Nc2ccc(F)nc2)n1
• InChI: InChI=1S/C21H25FN10O/c1-21(17(33)25-13-6-7-15(22)24-11-13)8-3-9-32(21)20-28-18(23-2)27-19(29-20)26-16-10-14(30-31-16)12-4-5-12/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,25,33)(H3,23,26,27,28,29,30,31)/t21-/m0/s1
• InChIKey: GPSVUBUIYSCKDI-NRFANRHFSA-N
• XLogP: 2.79
• TPSA: 136.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide (CID 25207572) is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide is CNc1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCC[C@@]2(C)C(=O)Nc2ccc(F)nc2)n1.

What is the InChIKey of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide?

The InChIKey is GPSVUBUIYSCKDI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25FN10O/c1-21(17(33)25-13-6-7-15(22)24-11-13)8-3-9-32(21)20-28-18(23-2)27-19(29-20)26-16-10-14(30-31-16)12-4-5-12/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,25,33)(H3,23,26,27,28,29,30,31)/t21-/m0/s1.

What are the key properties of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide?

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25207572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).