4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide

C31H38N8O3 — CID 25073376

IUPAC4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCN(CCO)C(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn3ccnc23)cc1
InChIInChI=1S/C31H38N8O3/c1-31(2,3)23-11-7-21(8-12-23)28(41)34-25-6-5-16-38(20-25)30-35-26(27-32-15-17-39(27)36-30)33-24-13-9-22(10-14-24)29(42)37(4)18-19-40/h7-15,17,25,40H,5-6,16,18-20H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m1/s1
InChIKeyZGBIXWIZLQFYTK-RUZDIDTESA-N
MW570.70 g/mol
LogP3.63
Rot. Bonds8

About 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (PubChem CID 25073376) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
PubChem CID25073376
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide
SMILESCN(CCO)C(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn3ccnc23)cc1
InChIInChI=1S/C31H38N8O3/c1-31(2,3)23-11-7-21(8-12-23)28(41)34-25-6-5-16-38(20-25)30-35-26(27-32-15-17-39(27)36-30)33-24-13-9-22(10-14-24)29(42)37(4)18-19-40/h7-15,17,25,40H,5-6,16,18-20H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m1/s1
InChIKeyZGBIXWIZLQFYTK-RUZDIDTESA-N
XLogP3.63
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide (CID 25073376) is 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is CN(CCO)C(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)C)cc4)C3)nn3ccnc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
The InChIKey is ZGBIXWIZLQFYTK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38N8O3/c1-31(2,3)23-11-7-21(8-12-23)28(41)34-25-6-5-16-38(20-25)30-35-26(27-32-15-17-39(27)36-30)33-24-13-9-22(10-14-24)29(42)37(4)18-19-40/h7-15,17,25,40H,5-6,16,18-20H2,1-4H3,(H,34,41)(H,33,35,36)/t25-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide has a molecular weight of 570.70 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3R)-1-[4-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 25073376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).