N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine

C25H24F3N7 — CID 144885127

About N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine

N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine (PubChem CID 144885127) has the molecular formula C25H24F3N7 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine.

Molecular Properties

• Compound Name: N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine
• PubChem CID: 144885127
• Molecular Formula: C25H24F3N7
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine
• SMILES: FC(F)(F)c1cc2c(-c3nc(/N=C/C4CCNCC4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
• InChI: InChI=1S/C25H24F3N7/c26-25(27,28)20-10-17-16(6-9-31-22(17)34-20)23-33-19-13-30-12-18(15-2-1-3-15)21(19)24(35-23)32-11-14-4-7-29-8-5-14/h6,9-15,29H,1-5,7-8H2,(H,31,34)/b32-11+
• InChIKey: PSFYATAAVJECJN-MPRHAZATSA-N
• XLogP: 5.56
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine?

The IUPAC name of N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine (CID 144885127) is N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine.

What is the SMILES notation for N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine?

The canonical SMILES for N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine is FC(F)(F)c1cc2c(-c3nc(/N=C/C4CCNCC4)c4c(C5CCC5)cncc4n3)ccnc2[nH]1.

What is the InChIKey of N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine?

The InChIKey is PSFYATAAVJECJN-MPRHAZATSA-N. The full InChI is InChI=1S/C25H24F3N7/c26-25(27,28)20-10-17-16(6-9-31-22(17)34-20)23-33-19-13-30-12-18(15-2-1-3-15)21(19)24(35-23)32-11-14-4-7-29-8-5-14/h6,9-15,29H,1-5,7-8H2,(H,31,34)/b32-11+.

What are the key properties of N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine?

N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine has a molecular weight of 479.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine is sourced from PubChem (CID 144885127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).