2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H38N10O3 — CID 163707431

About 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 163707431) has the molecular formula C29H38N10O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 163707431
• Molecular Formula: C29H38N10O3
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.31
• IUPAC Name: 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C=C(N)[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(OC)c(OC)c(OC)c3)cn2)c2ccc(CN3CCNCC3)n2n1
• InChI: InChI=1S/C29H38N10O3/c1-19(30)22-6-5-11-38(22)29-34-28(23-8-7-20(39(23)35-29)16-36-12-9-31-10-13-36)33-26-17-37(18-32-26)21-14-24(40-2)27(42-4)25(15-21)41-3/h7-8,14-15,17-18,22,31H,1,5-6,9-13,16,30H2,2-4H3,(H,33,34,35)/t22-/m0/s1
• InChIKey: KGGYGNPFDKVWMA-QFIPXVFZSA-N
• XLogP: 2.53
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 163707431) is 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C(N)[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(OC)c(OC)c(OC)c3)cn2)c2ccc(CN3CCNCC3)n2n1.

What is the InChIKey of 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is KGGYGNPFDKVWMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N10O3/c1-19(30)22-6-5-11-38(22)29-34-28(23-8-7-20(39(23)35-29)16-36-12-9-31-10-13-36)33-26-17-37(18-32-26)21-14-24(40-2)27(42-4)25(15-21)41-3/h7-8,14-15,17-18,22,31H,1,5-6,9-13,16,30H2,2-4H3,(H,33,34,35)/t22-/m0/s1.

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

2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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 574.69 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(1-aminoethenyl)pyrrolidin-1-yl]-7-(piperazin-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 163707431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).