N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C36H36N6O2S — CID 144706573

About N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 144706573) has the molecular formula C36H36N6O2S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 144706573
• Molecular Formula: C36H36N6O2S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.26
• IUPAC Name: N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2SNC(C)(C)C)cc1
• InChI: InChI=1S/C36H36N6O2S/c1-36(2,3)41-45-31-21-28(23-38-35(31)44-24-26-15-17-29(43-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40)
• InChIKey: XBPXKNMFEBIDOA-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 144706573) is N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ccc(COc2ncc(-c3nc(NCc4ccccc4)c4c(-c5ccccc5)ccn4n3)cc2SNC(C)(C)C)cc1.

What is the InChIKey of N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is XBPXKNMFEBIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O2S/c1-36(2,3)41-45-31-21-28(23-38-35(31)44-24-26-15-17-29(43-4)18-16-26)33-39-34(37-22-25-11-7-5-8-12-25)32-30(19-20-42(32)40-33)27-13-9-6-10-14-27/h5-21,23,41H,22,24H2,1-4H3,(H,37,39,40).

What are the key properties of N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 616.79 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 144706573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).