(4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H27F6N5O6 — CID 155839642

About (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839642) has the molecular formula C24H27F6N5O6 and a molecular weight of 595.50 g/mol. Its IUPAC name is (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839642
• Molecular Formula: C24H27F6N5O6
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.19
• IUPAC Name: (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccncc1C(=O)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N5O2.2C2HF3O2/c1-15-3-9-21-14-17(15)18(26)25-10-5-20(6-11-25)13-16(4-12-27-20)24-19-22-7-2-8-23-19;2*3-2(4,5)1(6)7/h2-3,7-9,14,16H,4-6,10-13H2,1H3,(H,22,23,24);2*(H,6,7)
• InChIKey: DNRNHQNCWJXBON-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155839642) is (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccncc1C(=O)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DNRNHQNCWJXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2C2HF3O2/c1-15-3-9-21-14-17(15)18(26)25-10-5-20(6-11-25)13-16(4-12-27-20)24-19-22-7-2-8-23-19;2*3-2(4,5)1(6)7/h2-3,7-9,14,16H,4-6,10-13H2,1H3,(H,22,23,24);2*(H,6,7).

What are the key properties of (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-3-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).