N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide

C₂₃H₂₂FN₇O₂ — CID 121331836

About N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide

N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 121331836) has the molecular formula C₂₃H₂₂FN₇O₂ and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide
• PubChem CID: 121331836
• Molecular Formula: C₂₃H₂₂FN₇O₂
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide
• SMILES: CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cnc(N)nc21
• InChI: InChI=1S/C23H22FN7O2/c1-23(2,3)31-12-18(17-11-28-22(25)30-21(17)31)20(33)13-6-16(10-26-8-13)29-19(32)7-15-5-4-14(24)9-27-15/h4-6,8-12H,7H2,1-3H3,(H,29,32)(H2,25,28,30)
• InChIKey: IVPNEDIPIZCOJB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide?

The IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide (CID 121331836) is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide.

What is the SMILES notation for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide?

The canonical SMILES for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide is CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cnc(N)nc21.

What is the InChIKey of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide?

The InChIKey is IVPNEDIPIZCOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-23(2,3)31-12-18(17-11-28-22(25)30-21(17)31)20(33)13-6-16(10-26-8-13)29-19(32)7-15-5-4-14(24)9-27-15/h4-6,8-12H,7H2,1-3H3,(H,29,32)(H2,25,28,30).

What are the key properties of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide?

N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 447.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 121331836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121331836 — identifiers, structure, computed properties (public domain)

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