N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide

C19H24FN7O2 — CID 118206235

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide (PubChem CID 118206235) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide
• PubChem CID: 118206235
• Molecular Formula: C19H24FN7O2
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.20
• IUPAC Name: N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(-n2ncc3cncnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-17-12(7-25-27)6-21-10-24-17)22-8-13(14)18(28)23-9-15(20)19(3,4)29/h5-8,10-11,15,29H,9H2,1-4H3,(H,22,26)(H,23,28)/t15-/m1/s1
• InChIKey: ZMUPVOWKMZPKCH-OAHLLOKOSA-N
• XLogP: 1.87
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide (CID 118206235) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide is CC(C)Nc1cc(-n2ncc3cncnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide?

The InChIKey is ZMUPVOWKMZPKCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-17-12(7-25-27)6-21-10-24-17)22-8-13(14)18(28)23-9-15(20)19(3,4)29/h5-8,10-11,15,29H,9H2,1-4H3,(H,22,26)(H,23,28)/t15-/m1/s1.

What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide?

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-pyrazolo[3,4-d]pyrimidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 118206235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).