1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea

C21H26N6O2S — CID 146670466

IUPAC1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
SMILESC[C@@H]1CN(c2nc(-c3ccc(NC(=S)NCCO)cc3)nn3cccc23)C[C@H](C)O1
InChIInChI=1S/C21H26N6O2S/c1-14-12-26(13-15(2)29-14)20-18-4-3-10-27(18)25-19(24-20)16-5-7-17(8-6-16)23-21(30)22-9-11-28/h3-8,10,14-15,28H,9,11-13H2,1-2H3,(H2,22,23,30)/t14-,15+
InChIKeyCFGPWFLKFPYDPM-GASCZTMLSA-N
MW426.55 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea

1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 146670466) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
PubChem CID146670466
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
SMILESC[C@@H]1CN(c2nc(-c3ccc(NC(=S)NCCO)cc3)nn3cccc23)C[C@H](C)O1
InChIInChI=1S/C21H26N6O2S/c1-14-12-26(13-15(2)29-14)20-18-4-3-10-27(18)25-19(24-20)16-5-7-17(8-6-16)23-21(30)22-9-11-28/h3-8,10,14-15,28H,9,11-13H2,1-2H3,(H2,22,23,30)/t14-,15+
InChIKeyCFGPWFLKFPYDPM-GASCZTMLSA-N
XLogP2.29
TPSA86.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea 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 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea (CID 146670466) is 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea is C[C@@H]1CN(c2nc(-c3ccc(NC(=S)NCCO)cc3)nn3cccc23)C[C@H](C)O1.
What is the InChIKey of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is CFGPWFLKFPYDPM-GASCZTMLSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14-12-26(13-15(2)29-14)20-18-4-3-10-27(18)25-19(24-20)16-5-7-17(8-6-16)23-21(30)22-9-11-28/h3-8,10,14-15,28H,9,11-13H2,1-2H3,(H2,22,23,30)/t14-,15+.
What are the key properties of 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea?
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 426.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 146670466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).