(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C23H36N4O3 — CID 42596152

About (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 42596152) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• PubChem CID: 42596152
• Molecular Formula: C23H36N4O3
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.28
• IUPAC Name: (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• SMILES: COc1cc(CN(C)Cc2cc(C3CC3)n[nH]2)ccc1OC[C@@H](O)CN(C)C(C)C
• InChI: InChI=1S/C23H36N4O3/c1-16(2)27(4)14-20(28)15-30-22-9-6-17(10-23(22)29-5)12-26(3)13-19-11-21(25-24-19)18-7-8-18/h6,9-11,16,18,20,28H,7-8,12-15H2,1-5H3,(H,24,25)/t20-/m0/s1
• InChIKey: CYPLWPFPWCERAH-FQEVSTJZSA-N
• XLogP: 3.01
• TPSA: 73.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The IUPAC name of (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 42596152) is (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN(C)Cc2cc(C3CC3)n[nH]2)ccc1OC[C@@H](O)CN(C)C(C)C.

What is the InChIKey of (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The InChIKey is CYPLWPFPWCERAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-16(2)27(4)14-20(28)15-30-22-9-6-17(10-23(22)29-5)12-26(3)13-19-11-21(25-24-19)18-7-8-18/h6,9-11,16,18,20,28H,7-8,12-15H2,1-5H3,(H,24,25)/t20-/m0/s1.

What are the key properties of (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 416.57 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 42596152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).