4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C26H37F3N4O3 — CID 161046900

About 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 161046900) has the molecular formula C26H37F3N4O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• PubChem CID: 161046900
• Molecular Formula: C26H37F3N4O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.28
• IUPAC Name: 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
• SMILES: COCCN1CCC(Oc2ncc(C3CCC(O)CC3)c3nc(C[C@@H](C)CC(F)(F)F)ncc23)CC1
• InChI: InChI=1S/C26H37F3N4O3/c1-17(14-26(27,28)29)13-23-30-16-22-24(32-23)21(18-3-5-19(34)6-4-18)15-31-25(22)36-20-7-9-33(10-8-20)11-12-35-2/h15-20,34H,3-14H2,1-2H3/t17-,18?,19?/m1/s1
• InChIKey: UBPPWYGBLUPRCZ-LMDPOFIKSA-N
• XLogP: 4.66
• TPSA: 80.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 161046900) is 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is COCCN1CCC(Oc2ncc(C3CCC(O)CC3)c3nc(C[C@@H](C)CC(F)(F)F)ncc23)CC1.

What is the InChIKey of 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

The InChIKey is UBPPWYGBLUPRCZ-LMDPOFIKSA-N. The full InChI is InChI=1S/C26H37F3N4O3/c1-17(14-26(27,28)29)13-23-30-16-22-24(32-23)21(18-3-5-19(34)6-4-18)15-31-25(22)36-20-7-9-33(10-8-20)11-12-35-2/h15-20,34H,3-14H2,1-2H3/t17-,18?,19?/m1/s1.

What are the key properties of 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?

4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 510.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 161046900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).