[(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]pyrrolidin-2-yl]methanol

C28H37N9O4 — CID 142498403

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]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H37N9O4/c1-39-23-13-21(14-24(40-2)26(23)41-3)35-16-25(30-18-35)31-27-22-7-6-19(15-34-11-8-29-9-12-34)37(22)33-28(32-27)36-10-4-5-20(36)17-38/h6-7,13-14,16,18,20,29,38H,4-5,8-12,15,17H2,1-3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyDYVFYWKJCGTZOC-FQEVSTJZSA-N
MW563.66 g/mol
LogP2.05
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]pyrrolidin-2-yl]methanol

[(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]pyrrolidin-2-yl]methanol (PubChem CID 142498403) has the molecular formula C28H37N9O4 and a molecular weight of 563.66 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]pyrrolidin-2-yl]methanol.

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]pyrrolidin-2-yl]methanol
PubChem CID142498403
Molecular FormulaC28H37N9O4
Molecular Weight563.66 g/mol
Exact Mass563.30
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]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H37N9O4/c1-39-23-13-21(14-24(40-2)26(23)41-3)35-16-25(30-18-35)31-27-22-7-6-19(15-34-11-8-29-9-12-34)37(22)33-28(32-27)36-10-4-5-20(36)17-38/h6-7,13-14,16,18,20,29,38H,4-5,8-12,15,17H2,1-3H3,(H,31,32,33)/t20-/m0/s1
InChIKeyDYVFYWKJCGTZOC-FQEVSTJZSA-N
XLogP2.05
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [(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]pyrrolidin-2-yl]methanol with MolForge

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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]pyrrolidin-2-yl]methanol?
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]pyrrolidin-2-yl]methanol (CID 142498403) 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]pyrrolidin-2-yl]methanol.
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]pyrrolidin-2-yl]methanol?
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]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)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]pyrrolidin-2-yl]methanol?
The InChIKey is DYVFYWKJCGTZOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N9O4/c1-39-23-13-21(14-24(40-2)26(23)41-3)35-16-25(30-18-35)31-27-22-7-6-19(15-34-11-8-29-9-12-34)37(22)33-28(32-27)36-10-4-5-20(36)17-38/h6-7,13-14,16,18,20,29,38H,4-5,8-12,15,17H2,1-3H3,(H,31,32,33)/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]pyrrolidin-2-yl]methanol?
[(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]pyrrolidin-2-yl]methanol has a molecular weight of 563.66 g/mol, XLogP of 2.05, 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]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).