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

C₁₉H₂₄FN₇O₂ — CID 155547916

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

Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155547916) has the molecular formula C₁₉H₂₄FN₇O₂ and a molecular weight of 401.45 g/mol. Its IUPAC name is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 155547916
• Molecular Formula: C₁₉H₂₄FN₇O₂
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.20
• IUPAC Name: cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
• InChI: InChI=1S/C19H24FN7O2/c20-16-8-21-19(23-13-7-22-26(9-13)5-6-28)24-17(16)25-10-14-3-4-15(11-25)27(14)18(29)12-1-2-12/h7-9,12,14-15,28H,1-6,10-11H2,(H,21,23,24)/t14-,15-/m1/s1
• InChIKey: ACZJULCKNQAJHZ-HUUCEWRRSA-N
• XLogP: 1.14
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155547916) is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2.

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

The InChIKey is ACZJULCKNQAJHZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24FN7O2/c20-16-8-21-19(23-13-7-22-26(9-13)5-6-28)24-17(16)25-10-14-3-4-15(11-25)27(14)18(29)12-1-2-12/h7-9,12,14-15,28H,1-6,10-11H2,(H,21,23,24)/t14-,15-/m1/s1.

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

Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 401.45 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155547916 — identifiers, structure, computed properties (public domain)

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