3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol

C26H33N5O2 — CID 146777907

About 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol

3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol (PubChem CID 146777907) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol
• PubChem CID: 146777907
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol
• SMILES: Cc1ccc(O)cc1-c1nc(N[C@H]2CCN(C3CC3)[C@@H](C)C2)c(C)c(-c2c(C)noc2C)n1
• InChI: InChI=1S/C26H33N5O2/c1-14-6-9-21(32)13-22(14)26-28-24(23-17(4)30-33-18(23)5)16(3)25(29-26)27-19-10-11-31(15(2)12-19)20-7-8-20/h6,9,13,15,19-20,32H,7-8,10-12H2,1-5H3,(H,27,28,29)/t15-,19-/m0/s1
• InChIKey: RTBXACJFJRVZLO-KXBFYZLASA-N
• XLogP: 5.17
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol?

The IUPAC name of 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol (CID 146777907) is 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol.

What is the SMILES notation for 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol?

The canonical SMILES for 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol is Cc1ccc(O)cc1-c1nc(N[C@H]2CCN(C3CC3)[C@@H](C)C2)c(C)c(-c2c(C)noc2C)n1.

What is the InChIKey of 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol?

The InChIKey is RTBXACJFJRVZLO-KXBFYZLASA-N. The full InChI is InChI=1S/C26H33N5O2/c1-14-6-9-21(32)13-22(14)26-28-24(23-17(4)30-33-18(23)5)16(3)25(29-26)27-19-10-11-31(15(2)12-19)20-7-8-20/h6,9,13,15,19-20,32H,7-8,10-12H2,1-5H3,(H,27,28,29)/t15-,19-/m0/s1.

What are the key properties of 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol?

3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol has a molecular weight of 447.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol is sourced from PubChem (CID 146777907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).