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

C35H37N7O2 — CID 59754720

IUPAC4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
InChIKeySRCYAPDLHPUGBX-UHFFFAOYSA-N
MW587.73 g/mol
LogP6.08
Rot. Bonds6

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

4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 59754720) has the molecular formula C35H37N7O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
PubChem CID59754720
Molecular FormulaC35H37N7O2
Molecular Weight587.73 g/mol
Exact Mass587.30
IUPAC Name4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1
InChIInChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
InChIKeySRCYAPDLHPUGBX-UHFFFAOYSA-N
XLogP6.08
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 59754720) is 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is CN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The InChIKey is SRCYAPDLHPUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43).
What are the key properties of 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 587.73 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 59754720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).