4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide

C32H32N8O3 — CID 44624435

IUPAC4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIInChI=1S/C32H32N8O3/c1-21-26(5-4-6-27(21)35-31(41)22-9-13-25(14-10-22)38(2)3)28-36-29(30-33-15-16-40(30)37-28)34-24-11-7-23(8-12-24)32(42)39-17-19-43-20-18-39/h4-16H,17-20H2,1-3H3,(H,35,41)(H,34,36,37)
InChIKeyJHEYXJCAFLTKDM-UHFFFAOYSA-N
MW576.66 g/mol
LogP4.63
Rot. Bonds7

About 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide

4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide (PubChem CID 44624435) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide
PubChem CID44624435
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Name4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1
InChIInChI=1S/C32H32N8O3/c1-21-26(5-4-6-27(21)35-31(41)22-9-13-25(14-10-22)38(2)3)28-36-29(30-33-15-16-40(30)37-28)34-24-11-7-23(8-12-24)32(42)39-17-19-43-20-18-39/h4-16H,17-20H2,1-3H3,(H,35,41)(H,34,36,37)
InChIKeyJHEYXJCAFLTKDM-UHFFFAOYSA-N
XLogP4.63
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide (CID 44624435) is 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nccn2n1.
What is the InChIKey of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide?
The InChIKey is JHEYXJCAFLTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3/c1-21-26(5-4-6-27(21)35-31(41)22-9-13-25(14-10-22)38(2)3)28-36-29(30-33-15-16-40(30)37-28)34-24-11-7-23(8-12-24)32(42)39-17-19-43-20-18-39/h4-16H,17-20H2,1-3H3,(H,35,41)(H,34,36,37).
What are the key properties of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide?
4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide has a molecular weight of 576.66 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44624435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).