N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H23F2IN6 — CID 162575237

About N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162575237) has the molecular formula C20H23F2IN6 and a molecular weight of 512.35 g/mol. Its IUPAC name is N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 162575237
• Molecular Formula: C20H23F2IN6
• Molecular Weight: 512.35 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=ICc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)cn1
• InChI: InChI=1S/C20H23F2IN6/c1-23-10-16-3-2-14(11-25-16)20(21,22)12-29-8-5-15(6-9-29)28-19-17-4-7-24-18(17)26-13-27-19/h2-4,7,11,13,15H,1,5-6,8-10,12H2,(H2,24,26,27,28)
• InChIKey: HWVFZPYNOARYCL-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162575237) is N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=ICc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)cn1.

What is the InChIKey of N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HWVFZPYNOARYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2IN6/c1-23-10-16-3-2-14(11-25-16)20(21,22)12-29-8-5-15(6-9-29)28-19-17-4-7-24-18(17)26-13-27-19/h2-4,7,11,13,15H,1,5-6,8-10,12H2,(H2,24,26,27,28).

What are the key properties of N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 512.35 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162575237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).