2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C30H33N7OS — CID 144706564

About 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 144706564) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 144706564
• Molecular Formula: C30H33N7OS
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1SNC(C)(C)C
• InChI: InChI=1S/C30H33N7OS/c1-20(2)38-29-25(39-36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21/h6-18,20,36H,19H2,1-5H3,(H,32,34,35)
• InChIKey: PNVWKTXQQSIIMR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 89.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.65
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 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 144706564) is 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1SNC(C)(C)C.

What is the InChIKey of 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is PNVWKTXQQSIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-20(2)38-29-25(39-36-30(3,4)5)17-22(18-33-29)27-34-28(32-19-23-13-9-10-15-31-23)26-24(14-16-37(26)35-27)21-11-7-6-8-12-21/h6-18,20,36H,19H2,1-5H3,(H,32,34,35).

What are the key properties of 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 539.71 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(tert-butylamino)sulfanyl-6-propan-2-yloxy-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 144706564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).