(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

C23H26N8O2 — CID 58532665

IUPAC(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1
InChIInChI=1S/C23H26N8O2/c1-16-15-19(27-26-16)24-21-18-9-6-10-31(18)28-23(25-21)30-13-11-29(12-14-30)22(32)20(33-2)17-7-4-3-5-8-17/h3-10,15,20H,11-14H2,1-2H3,(H2,24,25,26,27,28)/t20-/m1/s1
InChIKeyFKZRZLROXUYEEU-HXUWFJFHSA-N
MW446.52 g/mol
LogP2.54
Rot. Bonds6

About (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone

(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 58532665) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID58532665
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
SMILESCO[C@@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1
InChIInChI=1S/C23H26N8O2/c1-16-15-19(27-26-16)24-21-18-9-6-10-31(18)28-23(25-21)30-13-11-29(12-14-30)22(32)20(33-2)17-7-4-3-5-8-17/h3-10,15,20H,11-14H2,1-2H3,(H2,24,25,26,27,28)/t20-/m1/s1
InChIKeyFKZRZLROXUYEEU-HXUWFJFHSA-N
XLogP2.54
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone (CID 58532665) is (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is CO[C@@H](C(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1)c1ccccc1.
What is the InChIKey of (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is FKZRZLROXUYEEU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-16-15-19(27-26-16)24-21-18-9-6-10-31(18)28-23(25-21)30-13-11-29(12-14-30)22(32)20(33-2)17-7-4-3-5-8-17/h3-10,15,20H,11-14H2,1-2H3,(H2,24,25,26,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone?
(2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 446.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methoxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58532665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).