4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C21H26ClFN6O2 — CID 139517462

About 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 139517462) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 139517462
• Molecular Formula: C21H26ClFN6O2
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.18
• IUPAC Name: 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC[C@H](C)Nc1cc(-c2cnn3cc(Cl)cnc23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C21H26ClFN6O2/c1-5-12(2)28-17-6-16(14-9-27-29-11-13(22)7-25-19(14)29)24-8-15(17)20(30)26-10-18(23)21(3,4)31/h6-9,11-12,18,31H,5,10H2,1-4H3,(H,24,28)(H,26,30)/t12-,18+/m0/s1
• InChIKey: GKLJFLNYUBLSTK-KPZWWZAWSA-N
• XLogP: 3.49
• TPSA: 104.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 139517462) is 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC[C@H](C)Nc1cc(-c2cnn3cc(Cl)cnc23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is GKLJFLNYUBLSTK-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-5-12(2)28-17-6-16(14-9-27-29-11-13(22)7-25-19(14)29)24-8-15(17)20(30)26-10-18(23)21(3,4)31/h6-9,11-12,18,31H,5,10H2,1-4H3,(H,24,28)(H,26,30)/t12-,18+/m0/s1.

What are the key properties of 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-butan-2-yl]amino]-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 139517462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).