N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid

C69H96F2N12O10 — CID 158194001

About N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid

N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid (PubChem CID 158194001) has the molecular formula C69H96F2N12O10 and a molecular weight of 1291.60 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
• PubChem CID: 158194001
• Molecular Formula: C69H96F2N12O10
• Molecular Weight: 1291.60 g/mol
• Exact Mass: 1290.73
• IUPAC Name: N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
• SMILES: CC(C)(C)OC(=O)CC(C(=O)O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1
• InChI: InChI=1S/C31H41FN6O4.C26H33FN6O2.C12H22O4/c1-30(2,3)25(35-29(41)42-31(4,5)6)27(40)38-17-7-9-23(38)19-36(18-14-21-10-12-22(32)13-11-21)26(39)24-20-37-16-8-15-33-28(37)34-24;1-26(2,3)22(28)24(35)33-14-4-6-20(33)16-31(15-11-18-7-9-19(27)10-8-18)23(34)21-17-32-13-5-12-29-25(32)30-21;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6/h8,10-13,15-16,20,23,25H,7,9,14,17-19H2,1-6H3,(H,35,41);5,7-10,12-13,17,20,22H,4,6,11,14-16,28H2,1-3H3;8H,7H2,1-6H3,(H,14,15)/t23-,25+;20-,22+;/m00./s1
• InChIKey: GACRFWIZCUPKQI-RVOSJPAPSA-N
• XLogP: 9.87
• TPSA: 269.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.60
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?

The IUPAC name of N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid (CID 158194001) is N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid.

What is the SMILES notation for N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?

The canonical SMILES for N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid is CC(C)(C)OC(=O)CC(C(=O)O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1.

What is the InChIKey of N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?

The InChIKey is GACRFWIZCUPKQI-RVOSJPAPSA-N. The full InChI is InChI=1S/C31H41FN6O4.C26H33FN6O2.C12H22O4/c1-30(2,3)25(35-29(41)42-31(4,5)6)27(40)38-17-7-9-23(38)19-36(18-14-21-10-12-22(32)13-11-21)26(39)24-20-37-16-8-15-33-28(37)34-24;1-26(2,3)22(28)24(35)33-14-4-6-20(33)16-31(15-11-18-7-9-19(27)10-8-18)23(34)21-17-32-13-5-12-29-25(32)30-21;1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6/h8,10-13,15-16,20,23,25H,7,9,14,17-19H2,1-6H3,(H,35,41);5,7-10,12-13,17,20,22H,4,6,11,14-16,28H2,1-3H3;8H,7H2,1-6H3,(H,14,15)/t23-,25+;20-,22+;/m00./s1.

What are the key properties of N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?

N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid has a molecular weight of 1291.60 g/mol, XLogP of 9.87, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide;tert-butyl N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid is sourced from PubChem (CID 158194001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).