(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C18H22FN5O — CID 124521736

About (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 124521736) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

• Compound Name: (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
• PubChem CID: 124521736
• Molecular Formula: C18H22FN5O
• Molecular Weight: 343.41 g/mol
• Exact Mass: 343.18
• IUPAC Name: (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
• SMILES: CCc1cnc(N2CC[C@@]3(C[C@H](Nc4ncccc4F)CO3)C2)nc1
• InChI: InChI=1S/C18H22FN5O/c1-2-13-9-21-17(22-10-13)24-7-5-18(12-24)8-14(11-25-18)23-16-15(19)4-3-6-20-16/h3-4,6,9-10,14H,2,5,7-8,11-12H2,1H3,(H,20,23)/t14-,18+/m0/s1
• InChIKey: WBANSYWKJZPWQV-KBXCAEBGSA-N
• XLogP: 2.42
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.41
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?

The IUPAC name of (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 124521736) is (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

What is the SMILES notation for (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?

The canonical SMILES for (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is CCc1cnc(N2CC[C@@]3(C[C@H](Nc4ncccc4F)CO3)C2)nc1.

What is the InChIKey of (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?

The InChIKey is WBANSYWKJZPWQV-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-2-13-9-21-17(22-10-13)24-7-5-18(12-24)8-14(11-25-18)23-16-15(19)4-3-6-20-16/h3-4,6,9-10,14H,2,5,7-8,11-12H2,1H3,(H,20,23)/t14-,18+/m0/s1.

What are the key properties of (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?

(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 343.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 124521736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).