N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H32N6O2 — CID 158527746

About N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158527746) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 158527746
• Molecular Formula: C23H32N6O2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.26
• IUPAC Name: N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(C)CC3)n2n1
• InChI: InChI=1S/C23H32N6O2/c1-15-4-6-17(7-5-15)21-8-20(18-9-25-28(11-18)19-13-31-14-19)22-10-24-23(27-29(21)22)26-16(2)12-30-3/h8-11,15-17,19H,4-7,12-14H2,1-3H3,(H,26,27)/t15?,16-,17?/m0/s1
• InChIKey: ALBDDIYIWYLWIY-CGZBRXJRSA-N
• XLogP: 3.90
• TPSA: 78.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158527746) is N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COC[C@H](C)Nc1ncc2c(-c3cnn(C4COC4)c3)cc(C3CCC(C)CC3)n2n1.

What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is ALBDDIYIWYLWIY-CGZBRXJRSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-15-4-6-17(7-5-15)21-8-20(18-9-25-28(11-18)19-13-31-14-19)22-10-24-23(27-29(21)22)26-16(2)12-30-3/h8-11,15-17,19H,4-7,12-14H2,1-3H3,(H,26,27)/t15?,16-,17?/m0/s1.

What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 424.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158527746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).