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

C27H34F3N7O2 — CID 137420002

About 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 137420002) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• PubChem CID: 137420002
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• SMILES: Cc1nccc(N2CCC(Oc3ncc(C4CCC(O)CC4)c4nc(N[C@@H](C)CC(F)(F)F)ncc34)CC2)n1
• InChI: InChI=1S/C27H34F3N7O2/c1-16(13-27(28,29)30)34-26-33-15-22-24(36-26)21(18-3-5-19(38)6-4-18)14-32-25(22)39-20-8-11-37(12-9-20)23-7-10-31-17(2)35-23/h7,10,14-16,18-20,38H,3-6,8-9,11-13H2,1-2H3,(H,33,34,36)/t16-,18?,19?/m0/s1
• InChIKey: MUIFQLUGAHRHQL-IVMQYODDSA-N
• XLogP: 4.94
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 137420002) is 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is Cc1nccc(N2CCC(Oc3ncc(C4CCC(O)CC4)c4nc(N[C@@H](C)CC(F)(F)F)ncc34)CC2)n1.

What is the InChIKey of 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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 MUIFQLUGAHRHQL-IVMQYODDSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-16(13-27(28,29)30)34-26-33-15-22-24(36-26)21(18-3-5-19(38)6-4-18)14-32-25(22)39-20-8-11-37(12-9-20)23-7-10-31-17(2)35-23/h7,10,14-16,18-20,38H,3-6,8-9,11-13H2,1-2H3,(H,33,34,36)/t16-,18?,19?/m0/s1.

What are the key properties of 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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-(2-methylpyrimidin-4-yl)piperidin-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 545.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-(2-methylpyrimidin-4-yl)piperidin-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 137420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).