2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone

C18H19IN6O — CID 122591752

About 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone

2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone (PubChem CID 122591752) has the molecular formula C18H19IN6O and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
• PubChem CID: 122591752
• Molecular Formula: C18H19IN6O
• Molecular Weight: 462.30 g/mol
• Exact Mass: 462.07
• IUPAC Name: 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
• SMILES: CN(c1ccc(C(=O)CI)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C18H19IN6O/c1-24(16-3-2-12(9-21-16)15(26)8-19)13-5-7-25(10-13)18-14-4-6-20-17(14)22-11-23-18/h2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,20,22,23)/t13-/m1/s1
• InChIKey: FURUXVDQWVSPPI-CYBMUJFWSA-N
• XLogP: 2.69
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.30
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone?

The IUPAC name of 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone (CID 122591752) is 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone?

The canonical SMILES for 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone is CN(c1ccc(C(=O)CI)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.

What is the InChIKey of 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone?

The InChIKey is FURUXVDQWVSPPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19IN6O/c1-24(16-3-2-12(9-21-16)15(26)8-19)13-5-7-25(10-13)18-14-4-6-20-17(14)22-11-23-18/h2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,20,22,23)/t13-/m1/s1.

What are the key properties of 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone?

2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone has a molecular weight of 462.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone is sourced from PubChem (CID 122591752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).