2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone

C₂₃H₂₆ClN₉O — CID 127051126

About 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone

2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 127051126) has the molecular formula C₂₃H₂₆ClN₉O and a molecular weight of 479.98 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 127051126
• Molecular Formula: C₂₃H₂₆ClN₉O
• Molecular Weight: 479.98 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone
• SMILES: Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C23H26ClN9O/c1-14-21(15(2)33(30-14)16-6-9-31(10-7-16)20(34)11-25)28-23-26-13-18(24)22(29-23)17-12-27-32-8-4-3-5-19(17)32/h3-5,8,12-13,16H,6-7,9-11,25H2,1-2H3,(H,26,28,29)
• InChIKey: ILEKZDZXDKJKKW-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 119.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.98
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone (CID 127051126) is 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone is Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1.

What is the InChIKey of 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone?

The InChIKey is ILEKZDZXDKJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN9O/c1-14-21(15(2)33(30-14)16-6-9-31(10-7-16)20(34)11-25)28-23-26-13-18(24)22(29-23)17-12-27-32-8-4-3-5-19(17)32/h3-5,8,12-13,16H,6-7,9-11,25H2,1-2H3,(H,26,28,29).

What are the key properties of 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone?

2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 479.98 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 127051126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127051126 — identifiers, structure, computed properties (public domain)

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