Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C₁₈H₂₂FN₇O — CID 155561203

About Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155561203) has the molecular formula C₁₈H₂₂FN₇O and a molecular weight of 371.42 g/mol. Its IUPAC name is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 155561203
• Molecular Formula: C₁₈H₂₂FN₇O
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.19
• IUPAC Name: cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
• InChI: InChI=1S/C18H22FN7O/c1-24-8-12(6-21-24)22-18-20-7-15(19)16(23-18)25-9-13-4-5-14(10-25)26(13)17(27)11-2-3-11/h6-8,11,13-14H,2-5,9-10H2,1H3,(H,20,22,23)/t13-,14-/m1/s1
• InChIKey: HGFHSGAVIGXYBV-ZIAGYGMSSA-N
• XLogP: 1.68
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155561203) is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1.

What is the InChIKey of Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is HGFHSGAVIGXYBV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-24-8-12(6-21-24)22-18-20-7-15(19)16(23-18)25-9-13-4-5-14(10-25)26(13)17(27)11-2-3-11/h6-8,11,13-14H,2-5,9-10H2,1H3,(H,20,22,23)/t13-,14-/m1/s1.

What are the key properties of Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 371.42 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155561203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155561203 — identifiers, structure, computed properties (public domain)

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