2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C67H66FN11O6 — CID 87803931

IUPAC2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccccc4C(=O)O)n3)ccc2F)cc1.Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(C)C(=O)N4CCOCC4)cc3)n2)cc1N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40N6O3.C30H26FN5O3/c1-25-11-12-29(23-32(25)43(37(3,4)5)36(45)28-9-7-6-8-10-28)31-24-42-18-17-38-34(42)33(40-31)39-30-15-13-27(14-16-30)26(2)35(44)41-19-21-46-22-20-41;1-30(2,3)20-11-8-18(9-12-20)28(37)35-24-16-19(10-13-22(24)31)25-17-36-15-14-32-27(36)26(34-25)33-23-7-5-4-6-21(23)29(38)39/h6-18,23-24,26H,19-22H2,1-5H3,(H,39,40);4-17H,1-3H3,(H,33,34)(H,35,37)(H,38,39)
InChIKeyGEWSXQCAPPGJRO-UHFFFAOYSA-N
MW1140.33 g/mol
LogP13.38
Rot. Bonds13

About 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 87803931) has the molecular formula C67H66FN11O6 and a molecular weight of 1140.33 g/mol. Its IUPAC name is 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
PubChem CID87803931
Molecular FormulaC67H66FN11O6
Molecular Weight1140.33 g/mol
Exact Mass1139.52
IUPAC Name2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccccc4C(=O)O)n3)ccc2F)cc1.Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(C)C(=O)N4CCOCC4)cc3)n2)cc1N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40N6O3.C30H26FN5O3/c1-25-11-12-29(23-32(25)43(37(3,4)5)36(45)28-9-7-6-8-10-28)31-24-42-18-17-38-34(42)33(40-31)39-30-15-13-27(14-16-30)26(2)35(44)41-19-21-46-22-20-41;1-30(2,3)20-11-8-18(9-12-20)28(37)35-24-16-19(10-13-22(24)31)25-17-36-15-14-32-27(36)26(34-25)33-23-7-5-4-6-21(23)29(38)39/h6-18,23-24,26H,19-22H2,1-5H3,(H,39,40);4-17H,1-3H3,(H,33,34)(H,35,37)(H,38,39)
InChIKeyGEWSXQCAPPGJRO-UHFFFAOYSA-N
XLogP13.38
TPSA200.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.33
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The IUPAC name of 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 87803931) is 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.
What is the SMILES notation for 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The canonical SMILES for 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(-c3cn4ccnc4c(Nc4ccccc4C(=O)O)n3)ccc2F)cc1.Cc1ccc(-c2cn3ccnc3c(Nc3ccc(C(C)C(=O)N4CCOCC4)cc3)n2)cc1N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
The InChIKey is GEWSXQCAPPGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3.C30H26FN5O3/c1-25-11-12-29(23-32(25)43(37(3,4)5)36(45)28-9-7-6-8-10-28)31-24-42-18-17-38-34(42)33(40-31)39-30-15-13-27(14-16-30)26(2)35(44)41-19-21-46-22-20-41;1-30(2,3)20-11-8-18(9-12-20)28(37)35-24-16-19(10-13-22(24)31)25-17-36-15-14-32-27(36)26(34-25)33-23-7-5-4-6-21(23)29(38)39/h6-18,23-24,26H,19-22H2,1-5H3,(H,39,40);4-17H,1-3H3,(H,33,34)(H,35,37)(H,38,39).
What are the key properties of 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?
2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 1140.33 g/mol, XLogP of 13.38, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[(4-tert-butylbenzoyl)amino]-4-fluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;N-tert-butyl-N-[2-methyl-5-[8-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 87803931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).