6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H27FN6O2 — CID 90154381

About 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 90154381) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 90154381
• Molecular Formula: C21H27FN6O2
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.22
• IUPAC Name: 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: Cc1cc(C#N)cnc1Nc1cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn1
• InChI: InChI=1S/C21H27FN6O2/c1-12(2)27-16-7-18(28-19-13(3)6-14(8-23)9-25-19)24-10-15(16)20(29)26-11-17(22)21(4,5)30/h6-7,9-10,12,17,30H,11H2,1-5H3,(H,26,29)(H2,24,25,27,28)/t17-/m1/s1
• InChIKey: FMBDHUSEBGYMBK-QGZVFWFLSA-N
• XLogP: 3.06
• TPSA: 122.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 90154381) is 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is Cc1cc(C#N)cnc1Nc1cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn1.

What is the InChIKey of 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is FMBDHUSEBGYMBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-12(2)27-16-7-18(28-19-13(3)6-14(8-23)9-25-19)24-10-15(16)20(29)26-11-17(22)21(4,5)30/h6-7,9-10,12,17,30H,11H2,1-5H3,(H,26,29)(H2,24,25,27,28)/t17-/m1/s1.

What are the key properties of 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-cyano-3-methyl-2-pyridinyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90154381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).