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

C24H28IN7O2 — CID 131996199

About [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone (PubChem CID 131996199) has the molecular formula C24H28IN7O2 and a molecular weight of 573.44 g/mol. Its IUPAC name is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone
• PubChem CID: 131996199
• Molecular Formula: C24H28IN7O2
• Molecular Weight: 573.44 g/mol
• Exact Mass: 573.13
• IUPAC Name: [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone
• SMILES: C=NC[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(I)ccn4)nn3cc2C)C[C@@H]1O
• InChI: InChI=1S/C24H28IN7O2/c1-15-12-32-22(28-23(15)30-13-16(11-26-2)21(33)14-30)10-18(29-32)20-5-3-4-8-31(20)24(34)19-9-17(25)6-7-27-19/h6-7,9-10,12,16,20-21,33H,2-5,8,11,13-14H2,1H3/t16-,20+,21+/m1/s1
• InChIKey: BGNYESDBMLPYIO-CZAAIQMYSA-N
• XLogP: 2.90
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.44
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone (CID 131996199) is [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone is C=NC[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(I)ccn4)nn3cc2C)C[C@@H]1O.

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

The InChIKey is BGNYESDBMLPYIO-CZAAIQMYSA-N. The full InChI is InChI=1S/C24H28IN7O2/c1-15-12-32-22(28-23(15)30-13-16(11-26-2)21(33)14-30)10-18(29-32)20-5-3-4-8-31(20)24(34)19-9-17(25)6-7-27-19/h6-7,9-10,12,16,20-21,33H,2-5,8,11,13-14H2,1H3/t16-,20+,21+/m1/s1.

What are the key properties of [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-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-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone has a molecular weight of 573.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-iodo-2-pyridinyl)methanone is sourced from PubChem (CID 131996199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).