(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol

C25H28N6O2 — CID 134391209

About (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol

(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol (PubChem CID 134391209) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol
• PubChem CID: 134391209
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol
• SMILES: Cc1ccc([C@H](CCO)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1
• InChI: InChI=1S/C25H28N6O2/c1-16-4-6-19(7-5-16)20(10-11-32)28-25-17(2)12-22(29-30-25)21-8-9-24(23(14-33)27-21)31-13-18(3)26-15-31/h4-9,12-13,15,20,32-33H,10-11,14H2,1-3H3,(H,28,30)/t20-/m0/s1
• InChIKey: TUODIHFISPSHMP-FQEVSTJZSA-N
• XLogP: 3.68
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?

The IUPAC name of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol (CID 134391209) is (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol.

What is the SMILES notation for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?

The canonical SMILES for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol is Cc1ccc([C@H](CCO)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.

What is the InChIKey of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?

The InChIKey is TUODIHFISPSHMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-4-6-19(7-5-16)20(10-11-32)28-25-17(2)12-22(29-30-25)21-8-9-24(23(14-33)27-21)31-13-18(3)26-15-31/h4-9,12-13,15,20,32-33H,10-11,14H2,1-3H3,(H,28,30)/t20-/m0/s1.

What are the key properties of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?

(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol is sourced from PubChem (CID 134391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).