[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone

C23H27IN6O2 — CID 131996295

About [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone

[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone (PubChem CID 131996295) has the molecular formula C23H27IN6O2 and a molecular weight of 546.41 g/mol. Its IUPAC name is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone
• PubChem CID: 131996295
• Molecular Formula: C23H27IN6O2
• Molecular Weight: 546.41 g/mol
• Exact Mass: 546.12
• IUPAC Name: [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(I)ccn3)cc2nc1N1C[C@@H](C)[C@@H](O)C1
• InChI: InChI=1S/C23H27IN6O2/c1-14-11-28(13-20(14)31)22-15(2)12-30-21(26-22)10-17(27-30)19-5-3-4-8-29(19)23(32)18-9-16(24)6-7-25-18/h6-7,9-10,12,14,19-20,31H,3-5,8,11,13H2,1-2H3/t14-,19+,20+/m1/s1
• InChIKey: GDLMCSYXEPCQGU-UAOJZALGSA-N
• XLogP: 3.22
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone?

The IUPAC name of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone (CID 131996295) is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone.

What is the SMILES notation for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone?

The canonical SMILES for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(I)ccn3)cc2nc1N1C[C@@H](C)[C@@H](O)C1.

What is the InChIKey of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone?

The InChIKey is GDLMCSYXEPCQGU-UAOJZALGSA-N. The full InChI is InChI=1S/C23H27IN6O2/c1-14-11-28(13-20(14)31)22-15(2)12-30-21(26-22)10-17(27-30)19-5-3-4-8-29(19)23(32)18-9-16(24)6-7-25-18/h6-7,9-10,12,14,19-20,31H,3-5,8,11,13H2,1-2H3/t14-,19+,20+/m1/s1.

What are the key properties of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone?

[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone has a molecular weight of 546.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone is sourced from PubChem (CID 131996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).