2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C30H40N8O3 — CID 142497984

About 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 142497984) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 142497984
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(OC)c(OC)c(OC)c3)cn2)c2ccc(CN3CCCCC3)n2n1
• InChI: InChI=1S/C30H40N8O3/c1-5-21-10-9-15-37(21)30-33-29(24-12-11-22(38(24)34-30)18-35-13-7-6-8-14-35)32-27-19-36(20-31-27)23-16-25(39-2)28(41-4)26(17-23)40-3/h11-12,16-17,19-21H,5-10,13-15,18H2,1-4H3,(H,32,33,34)/t21-/m1/s1
• InChIKey: ZIQGVYXNUCLTIK-OAQYLSRUSA-N
• XLogP: 5.05
• TPSA: 94.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 142497984) is 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(OC)c(OC)c(OC)c3)cn2)c2ccc(CN3CCCCC3)n2n1.

What is the InChIKey of 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is ZIQGVYXNUCLTIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-5-21-10-9-15-37(21)30-33-29(24-12-11-22(38(24)34-30)18-35-13-7-6-8-14-35)32-27-19-36(20-31-27)23-16-25(39-2)28(41-4)26(17-23)40-3/h11-12,16-17,19-21H,5-10,13-15,18H2,1-4H3,(H,32,33,34)/t21-/m1/s1.

What are the key properties of 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 560.70 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-ethylpyrrolidin-1-yl]-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 142497984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).