(3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

C19H24N6O3 — CID 174575524

About (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 174575524) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
• PubChem CID: 174575524
• Molecular Formula: C19H24N6O3
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.19
• IUPAC Name: (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
• SMILES: COc1cccc(Nc2ncnn3ccc(C(O)N4CC[C@@H](N)[C@H](O)C4)c23)c1
• InChI: InChI=1S/C19H24N6O3/c1-28-13-4-2-3-12(9-13)23-18-17-14(5-8-25(17)22-11-21-18)19(27)24-7-6-15(20)16(26)10-24/h2-5,8-9,11,15-16,19,26-27H,6-7,10,20H2,1H3,(H,21,22,23)/t15-,16-,19?/m1/s1
• InChIKey: VNEJICWYFQKCGL-QNRNLVPOSA-N
• XLogP: 0.87
• TPSA: 121.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?

The IUPAC name of (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (CID 174575524) is (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

What is the SMILES notation for (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?

The canonical SMILES for (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is COc1cccc(Nc2ncnn3ccc(C(O)N4CC[C@@H](N)[C@H](O)C4)c23)c1.

What is the InChIKey of (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?

The InChIKey is VNEJICWYFQKCGL-QNRNLVPOSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-28-13-4-2-3-12(9-13)23-18-17-14(5-8-25(17)22-11-21-18)19(27)24-7-6-15(20)16(26)10-24/h2-5,8-9,11,15-16,19,26-27H,6-7,10,20H2,1H3,(H,21,22,23)/t15-,16-,19?/m1/s1.

What are the key properties of (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?

(3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 384.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 174575524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).