4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C32H33N7O — CID 11584589

IUPAC4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESC/N=C(\N)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn3ccnc23)cc1
InChIInChI=1S/C32H33N7O/c1-20-25(7-6-8-26(20)38-31(40)22-9-13-23(14-10-22)32(2,3)4)27-19-39-18-17-35-30(39)29(37-27)36-24-15-11-21(12-16-24)28(33)34-5/h6-19H,1-5H3,(H2,33,34)(H,36,37)(H,38,40)
InChIKeyJFHZNJODCCMCKW-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.33
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 11584589) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
PubChem CID11584589
Molecular FormulaC32H33N7O
Molecular Weight531.66 g/mol
Exact Mass531.27
IUPAC Name4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESC/N=C(\N)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn3ccnc23)cc1
InChIInChI=1S/C32H33N7O/c1-20-25(7-6-8-26(20)38-31(40)22-9-13-23(14-10-22)32(2,3)4)27-19-39-18-17-35-30(39)29(37-27)36-24-15-11-21(12-16-24)28(33)34-5/h6-19H,1-5H3,(H2,33,34)(H,36,37)(H,38,40)
InChIKeyJFHZNJODCCMCKW-UHFFFAOYSA-N
XLogP6.33
TPSA109.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 11584589) is 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is C/N=C(\N)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn3ccnc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The InChIKey is JFHZNJODCCMCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O/c1-20-25(7-6-8-26(20)38-31(40)22-9-13-23(14-10-22)32(2,3)4)27-19-39-18-17-35-30(39)29(37-27)36-24-15-11-21(12-16-24)28(33)34-5/h6-19H,1-5H3,(H2,33,34)(H,36,37)(H,38,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 531.66 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[8-[4-(N'-methylcarbamimidoyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 11584589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).