2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C₂₀H₂₄N₆O₃ — CID 158610433

About 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 158610433) has the molecular formula C₂₀H₂₄N₆O₃ and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• PubChem CID: 158610433
• Molecular Formula: C₂₀H₂₄N₆O₃
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.19
• IUPAC Name: 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
• SMILES: CNc1cc(Nc2cccnc2OC)nc2c(C(=O)C[C@H]3CC[C@@]3(C)O)cnn12
• InChI: InChI=1S/C20H24N6O3/c1-20(28)7-6-12(20)9-15(27)13-11-23-26-17(21-2)10-16(25-18(13)26)24-14-5-4-8-22-19(14)29-3/h4-5,8,10-12,21,28H,6-7,9H2,1-3H3,(H,24,25)/t12-,20-/m1/s1
• InChIKey: XDFFBPABROZUTR-MPBGBICISA-N
• XLogP: 2.65
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The IUPAC name of 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 158610433) is 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

What is the SMILES notation for 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The canonical SMILES for 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CNc1cc(Nc2cccnc2OC)nc2c(C(=O)C[C@H]3CC[C@@]3(C)O)cnn12.

What is the InChIKey of 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

The InChIKey is XDFFBPABROZUTR-MPBGBICISA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(28)7-6-12(20)9-15(27)13-11-23-26-17(21-2)10-16(25-18(13)26)24-14-5-4-8-22-19(14)29-3/h4-5,8,10-12,21,28H,6-7,9H2,1-3H3,(H,24,25)/t12-,20-/m1/s1.

What are the key properties of 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?

2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 396.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 158610433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158610433 — identifiers, structure, computed properties (public domain)

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