4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C26H32F3N7O2 — CID 137420001

About 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 137420001) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• PubChem CID: 137420001
• Molecular Formula: C26H32F3N7O2
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• SMILES: C[C@@H](CC(F)(F)F)Nc1ncc2c(OC3CCN(c4ncccn4)CC3)ncc(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C26H32F3N7O2/c1-16(13-26(27,28)29)34-24-33-15-21-22(35-24)20(17-3-5-18(37)6-4-17)14-32-23(21)38-19-7-11-36(12-8-19)25-30-9-2-10-31-25/h2,9-10,14-19,37H,3-8,11-13H2,1H3,(H,33,34,35)/t16-,17?,18?/m0/s1
• InChIKey: IVESNQIXQRRYPP-AOCRQIFASA-N
• XLogP: 4.63
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 137420001) is 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is C[C@@H](CC(F)(F)F)Nc1ncc2c(OC3CCN(c4ncccn4)CC3)ncc(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The InChIKey is IVESNQIXQRRYPP-AOCRQIFASA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-16(13-26(27,28)29)34-24-33-15-21-22(35-24)20(17-3-5-18(37)6-4-17)14-32-23(21)38-19-7-11-36(12-8-19)25-30-9-2-10-31-25/h2,9-10,14-19,37H,3-8,11-13H2,1H3,(H,33,34,35)/t16-,17?,18?/m0/s1.

What are the key properties of 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 531.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 137420001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).