[(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

C28H29N5O2 — CID 125003141

About [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

[(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 125003141) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 125003141
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• SMILES: Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1
• InChI: InChI=1S/C28H29N5O2/c1-20-9-3-6-13-25(20)35-26-17-21(2)30-27(31-26)23-11-7-15-32(18-23)28(34)24-12-5-4-10-22(24)19-33-16-8-14-29-33/h3-6,8-10,12-14,16-17,23H,7,11,15,18-19H2,1-2H3/t23-/m1/s1
• InChIKey: SPLCJYUYKKAZET-HSZRJFAPSA-N
• XLogP: 5.15
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (CID 125003141) is [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3ccccc3Cn3cccn3)C2)n1.

What is the InChIKey of [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The InChIKey is SPLCJYUYKKAZET-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-9-3-6-13-25(20)35-26-17-21(2)30-27(31-26)23-11-7-15-32(18-23)28(34)24-12-5-4-10-22(24)19-33-16-8-14-29-33/h3-6,8-10,12-14,16-17,23H,7,11,15,18-19H2,1-2H3/t23-/m1/s1.

What are the key properties of [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

[(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 467.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-methyl-6-(2-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 125003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).