(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C28H36N10O4 — CID 142498538

IUPAC(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N10O4/c1-40-22-13-19(14-23(41-2)25(22)42-3)36-16-24(31-17-36)32-27-21-7-6-18(15-35-11-8-30-9-12-35)38(21)34-28(33-27)37-10-4-5-20(37)26(29)39/h6-7,13-14,16-17,20,30H,4-5,8-12,15H2,1-3H3,(H2,29,39)(H,32,33,34)/t20-/m0/s1
InChIKeyZSAXOQJJCAYYEG-FQEVSTJZSA-N
MW576.66 g/mol
LogP1.54
Rot. Bonds10

About (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498538) has the molecular formula C28H36N10O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498538
Molecular FormulaC28H36N10O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N10O4/c1-40-22-13-19(14-23(41-2)25(22)42-3)36-16-24(31-17-36)32-27-21-7-6-18(15-35-11-8-30-9-12-35)38(21)34-28(33-27)37-10-4-5-20(37)26(29)39/h6-7,13-14,16-17,20,30H,4-5,8-12,15H2,1-3H3,(H2,29,39)(H,32,33,34)/t20-/m0/s1
InChIKeyZSAXOQJJCAYYEG-FQEVSTJZSA-N
XLogP1.54
TPSA149.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 142498538) is (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZSAXOQJJCAYYEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36N10O4/c1-40-22-13-19(14-23(41-2)25(22)42-3)36-16-24(31-17-36)32-27-21-7-6-18(15-35-11-8-30-9-12-35)38(21)34-28(33-27)37-10-4-5-20(37)26(29)39/h6-7,13-14,16-17,20,30H,4-5,8-12,15H2,1-3H3,(H2,29,39)(H,32,33,34)/t20-/m0/s1.
What are the key properties of (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(piperazin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).