2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide

C22H26BrN9O2 — CID 168827162

IUPAC2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12
InChIInChI=1S/C22H26BrN9O2/c1-4-16(23)20(33)28-19-15-11-25-18(8-17(15)31(2)30-19)32-7-5-6-14(12-32)27-22-26-10-13(9-24)21(29-22)34-3/h8,10-11,14,16H,4-7,12H2,1-3H3,(H,26,27,29)(H,28,30,33)/t14-,16?/m1/s1
InChIKeyGLYIXUCLYRKJIT-IURRXHLWSA-N
MW528.42 g/mol
LogP2.83
Rot. Bonds7

About 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide

2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide (PubChem CID 168827162) has the molecular formula C22H26BrN9O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide
PubChem CID168827162
Molecular FormulaC22H26BrN9O2
Molecular Weight528.42 g/mol
Exact Mass527.14
IUPAC Name2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12
InChIInChI=1S/C22H26BrN9O2/c1-4-16(23)20(33)28-19-15-11-25-18(8-17(15)31(2)30-19)32-7-5-6-14(12-32)27-22-26-10-13(9-24)21(29-22)34-3/h8,10-11,14,16H,4-7,12H2,1-3H3,(H,26,27,29)(H,28,30,33)/t14-,16?/m1/s1
InChIKeyGLYIXUCLYRKJIT-IURRXHLWSA-N
XLogP2.83
TPSA133.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide?
The IUPAC name of 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide (CID 168827162) is 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide?
The canonical SMILES for 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide is CCC(Br)C(=O)Nc1nn(C)c2cc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)ncc12.
What is the InChIKey of 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide?
The InChIKey is GLYIXUCLYRKJIT-IURRXHLWSA-N. The full InChI is InChI=1S/C22H26BrN9O2/c1-4-16(23)20(33)28-19-15-11-25-18(8-17(15)31(2)30-19)32-7-5-6-14(12-32)27-22-26-10-13(9-24)21(29-22)34-3/h8,10-11,14,16H,4-7,12H2,1-3H3,(H,26,27,29)(H,28,30,33)/t14-,16?/m1/s1.
What are the key properties of 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide?
2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide has a molecular weight of 528.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide is sourced from PubChem (CID 168827162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).