3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide

C24H28N8O3 — CID 142498673

IUPAC3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C24H28N8O3/c1-29(2)23(34)16-10-18(12-19(11-16)35-3)30-13-21(25-15-30)26-22-20-7-5-9-32(20)28-24(27-22)31-8-4-6-17(31)14-33/h5,7,9-13,15,17,33H,4,6,8,14H2,1-3H3,(H,26,27,28)/t17-/m0/s1
InChIKeyRDILKPRZTMGQNX-KRWDZBQOSA-N
MW476.54 g/mol
LogP2.33
Rot. Bonds7

About 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide

3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide (PubChem CID 142498673) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
PubChem CID142498673
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C24H28N8O3/c1-29(2)23(34)16-10-18(12-19(11-16)35-3)30-13-21(25-15-30)26-22-20-7-5-9-32(20)28-24(27-22)31-8-4-6-17(31)14-33/h5,7,9-13,15,17,33H,4,6,8,14H2,1-3H3,(H,26,27,28)/t17-/m0/s1
InChIKeyRDILKPRZTMGQNX-KRWDZBQOSA-N
XLogP2.33
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide (CID 142498673) is 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
The InChIKey is RDILKPRZTMGQNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-29(2)23(34)16-10-18(12-19(11-16)35-3)30-13-21(25-15-30)26-22-20-7-5-9-32(20)28-24(27-22)31-8-4-6-17(31)14-33/h5,7,9-13,15,17,33H,4,6,8,14H2,1-3H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide?
3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide has a molecular weight of 476.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142498673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).