[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone

C25H28F3N5O — CID 139511269

About [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone

[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 139511269) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 139511269
• Molecular Formula: C25H28F3N5O
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.22
• IUPAC Name: [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCC2(CC1)CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C25H28F3N5O/c1-32(22-20-7-12-29-21(20)30-16-31-22)19-5-8-24(9-6-19)10-13-33(14-11-24)23(34)17-3-2-4-18(15-17)25(26,27)28/h2-4,7,12,15-16,19H,5-6,8-11,13-14H2,1H3,(H,29,30,31)
• InChIKey: ZYENMGDWIPPETF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 139511269) is [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone is CN(c1ncnc2[nH]ccc12)C1CCC2(CC1)CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2.

What is the InChIKey of [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is ZYENMGDWIPPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-32(22-20-7-12-29-21(20)30-16-31-22)19-5-8-24(9-6-19)10-13-33(14-11-24)23(34)17-3-2-4-18(15-17)25(26,27)28/h2-4,7,12,15-16,19H,5-6,8-11,13-14H2,1H3,(H,29,30,31).

What are the key properties of [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone?

[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 471.53 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139511269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).