tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

C30H35N9O3 — CID 146249275

About tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 146249275) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 146249275
• Molecular Formula: C30H35N9O3
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.29
• IUPAC Name: tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(Nc2ncnn3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C30H35N9O3/c1-20-15-23(5-6-25(20)41-24-10-14-38-26(16-24)31-18-33-38)35-28-27-21(7-13-39(27)34-19-32-28)17-37-11-8-22(9-12-37)36-29(40)42-30(2,3)4/h5-7,10,13-16,18-19,22H,8-9,11-12,17H2,1-4H3,(H,36,40)(H,32,34,35)
• InChIKey: AJIWMLQRVZVBIR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 123.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (CID 146249275) is tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is Cc1cc(Nc2ncnn3ccc(CN4CCC(NC(=O)OC(C)(C)C)CC4)c23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is AJIWMLQRVZVBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-20-15-23(5-6-25(20)41-24-10-14-38-26(16-24)31-18-33-38)35-28-27-21(7-13-39(27)34-19-32-28)17-37-11-8-22(9-12-37)36-29(40)42-30(2,3)4/h5-7,10,13-16,18-19,22H,8-9,11-12,17H2,1-4H3,(H,36,40)(H,32,34,35).

What are the key properties of tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 569.67 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146249275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).