4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile

C22H22N8O2 — CID 137363541

IUPAC4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)ccc1C#N
InChIInChI=1S/C22H22N8O2/c1-32-19-10-16(7-6-15(19)11-23)28-12-20(24-14-28)25-22-26-21(18-5-3-9-30(18)27-22)29-8-2-4-17(29)13-31/h3,5-7,9-10,12,14,17,31H,2,4,8,13H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyOGQQWDKMRRWHMR-KRWDZBQOSA-N
MW430.47 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile

4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile (PubChem CID 137363541) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile
PubChem CID137363541
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)ccc1C#N
InChIInChI=1S/C22H22N8O2/c1-32-19-10-16(7-6-15(19)11-23)28-12-20(24-14-28)25-22-26-21(18-5-3-9-30(18)27-22)29-8-2-4-17(29)13-31/h3,5-7,9-10,12,14,17,31H,2,4,8,13H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyOGQQWDKMRRWHMR-KRWDZBQOSA-N
XLogP2.50
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile (CID 137363541) is 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)ccc1C#N.
What is the InChIKey of 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile?
The InChIKey is OGQQWDKMRRWHMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-32-19-10-16(7-6-15(19)11-23)28-12-20(24-14-28)25-22-26-21(18-5-3-9-30(18)27-22)29-8-2-4-17(29)13-31/h3,5-7,9-10,12,14,17,31H,2,4,8,13H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile?
4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile has a molecular weight of 430.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 137363541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).