2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C22H19BrN6O2 — CID 90683675

IUPAC2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cncc(Br)c3)c2)c2cncnc21
InChIInChI=1S/C22H19BrN6O2/c1-13(2)29-11-19(18-10-26-12-27-22(18)29)21(31)15-5-17(9-25-7-15)28-20(30)4-14-3-16(23)8-24-6-14/h3,5-13H,4H2,1-2H3,(H,28,30)
InChIKeyQLVRKJMFHYMEJA-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.98
Rot. Bonds6

About 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683675) has the molecular formula C22H19BrN6O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683675
Molecular FormulaC22H19BrN6O2
Molecular Weight479.34 g/mol
Exact Mass478.08
IUPAC Name2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cncc(Br)c3)c2)c2cncnc21
InChIInChI=1S/C22H19BrN6O2/c1-13(2)29-11-19(18-10-26-12-27-22(18)29)21(31)15-5-17(9-25-7-15)28-20(30)4-14-3-16(23)8-24-6-14/h3,5-13H,4H2,1-2H3,(H,28,30)
InChIKeyQLVRKJMFHYMEJA-UHFFFAOYSA-N
XLogP3.98
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683675) is 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cncc(Br)c3)c2)c2cncnc21.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is QLVRKJMFHYMEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O2/c1-13(2)29-11-19(18-10-26-12-27-22(18)29)21(31)15-5-17(9-25-7-15)28-20(30)4-14-3-16(23)8-24-6-14/h3,5-13H,4H2,1-2H3,(H,28,30).
What are the key properties of 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 479.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).