[(2S)-1-[7-(4-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C30H33N7O5 — CID 142498292

IUPAC[(2S)-1-[7-(4-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)cc1
InChIInChI=1S/C30H33N7O5/c1-39-22-9-7-19(8-10-22)23-11-12-24-29(33-30(34-37(23)24)36-13-5-6-20(36)17-38)32-27-16-35(18-31-27)21-14-25(40-2)28(42-4)26(15-21)41-3/h7-12,14-16,18,20,38H,5-6,13,17H2,1-4H3,(H,32,33,34)/t20-/m0/s1
InChIKeyLMFPNSBPFHZPJW-FQEVSTJZSA-N
MW571.64 g/mol
LogP4.32
Rot. Bonds10

About [(2S)-1-[7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 142498292) has the molecular formula C30H33N7O5 and a molecular weight of 571.64 g/mol. Its IUPAC name is [(2S)-1-[7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 CID142498292
Molecular FormulaC30H33N7O5
Molecular Weight571.64 g/mol
Exact Mass571.25
IUPAC Name[(2S)-1-[7-(4-methoxyphenyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)cc1
InChIInChI=1S/C30H33N7O5/c1-39-22-9-7-19(8-10-22)23-11-12-24-29(33-30(34-37(23)24)36-13-5-6-20(36)17-38)32-27-16-35(18-31-27)21-14-25(40-2)28(42-4)26(15-21)41-3/h7-12,14-16,18,20,38H,5-6,13,17H2,1-4H3,(H,32,33,34)/t20-/m0/s1
InChIKeyLMFPNSBPFHZPJW-FQEVSTJZSA-N
XLogP4.32
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[7-(4-methoxyphenyl)-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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Related Compounds

5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
5-methyl-7-(3-phenoxyphenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11155941
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
7-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 56668417
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
7-(4-fluorophenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11189040
3-(3,4-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 44527177
3-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[5,4-c]pyridin-7-amine
CID 134140759
[3-[7-(3,4,5-Trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]indol-1-yl]methanol
CID 162649578
7-(2-methoxyphenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11304724
5-methyl-7-(4-(trifluoromethyl)phenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,5-f][1,2,4]triazin-2-amine
CID 11465304

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 142498292) is [(2S)-1-[7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc(-c2ccc3c(Nc4cn(-c5cc(OC)c(OC)c(OC)c5)cn4)nc(N4CCC[C@H]4CO)nn23)cc1.
What is the InChIKey of [(2S)-1-[7-(4-methoxyphenyl)-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 LMFPNSBPFHZPJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33N7O5/c1-39-22-9-7-19(8-10-22)23-11-12-24-29(33-30(34-37(23)24)36-13-5-6-20(36)17-38)32-27-16-35(18-31-27)21-14-25(40-2)28(42-4)26(15-21)41-3/h7-12,14-16,18,20,38H,5-6,13,17H2,1-4H3,(H,32,33,34)/t20-/m0/s1.
What are the key properties of [(2S)-1-[7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 571.64 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(4-methoxyphenyl)-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 142498292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).