[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C24H29N7O3 — CID 137363075

IUPAC[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OCC
InChIInChI=1S/C24H29N7O3/c1-3-33-20-10-9-17(13-21(20)34-4-2)29-14-22(25-16-29)26-23-19-8-6-12-31(19)28-24(27-23)30-11-5-7-18(30)15-32/h6,8-10,12-14,16,18,32H,3-5,7,11,15H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyUTOPCJSBQYXVIP-SFHVURJKSA-N
MW463.54 g/mol
LogP3.42
Rot. Bonds9

About [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363075) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363075
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OCC
InChIInChI=1S/C24H29N7O3/c1-3-33-20-10-9-17(13-21(20)34-4-2)29-14-22(25-16-29)26-23-19-8-6-12-31(19)28-24(27-23)30-11-5-7-18(30)15-32/h6,8-10,12-14,16,18,32H,3-5,7,11,15H2,1-2H3,(H,26,27,28)/t18-/m0/s1
InChIKeyUTOPCJSBQYXVIP-SFHVURJKSA-N
XLogP3.42
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)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-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363075) is [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)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-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is CCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc1OCC.
What is the InChIKey of [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UTOPCJSBQYXVIP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-3-33-20-10-9-17(13-21(20)34-4-2)29-14-22(25-16-29)26-23-19-8-6-12-31(19)28-24(27-23)30-11-5-7-18(30)15-32/h6,8-10,12-14,16,18,32H,3-5,7,11,15H2,1-2H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 463.54 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(3,4-diethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).