2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate

C66H61BrCl2F8N14O10 — CID 158706498

About 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate

2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate (PubChem CID 158706498) has the molecular formula C66H61BrCl2F8N14O10 and a molecular weight of 1513.10 g/mol. Its IUPAC name is 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate
• PubChem CID: 158706498
• Molecular Formula: C66H61BrCl2F8N14O10
• Molecular Weight: 1513.10 g/mol
• Exact Mass: 1510.31
• IUPAC Name: 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(=O)N(c2nccc(C#N)n2)[C@H](C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.CC(C)(C)OC(=O)N1CC(=O)N[C@H](C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.[C-]#[N+]c1ccnc(Br)n1
• InChI: InChI=1S/C33H30ClF4N7O5.C28H29ClF4N4O5.C5H2BrN3/c1-32(2,3)50-31(49)43-16-25(45(26(46)17-43)30-40-9-8-20(15-39)42-30)29(48)44(22-11-18(35)10-19(36)12-22)27(23-6-4-5-7-24(23)34)28(47)41-21-13-33(37,38)14-21;1-27(2,3)42-26(41)36-13-21(35-22(38)14-36)25(40)37(18-9-15(30)8-16(31)10-18)23(19-6-4-5-7-20(19)29)24(39)34-17-11-28(32,33)12-17;1-7-4-2-3-8-5(6)9-4/h4-12,21,25,27H,13-14,16-17H2,1-3H3,(H,41,47);4-10,17,21,23H,11-14H2,1-3H3,(H,34,39)(H,35,38);2-3H/t25-,27?;21-,23?;/m00./s1
• InChIKey: IIEGKZUBODXYQI-LPUTUQFCSA-N
• XLogP: 11.05
• TPSA: 287.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.10
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The IUPAC name of 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate (CID 158706498) is 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate.

What is the SMILES notation for 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The canonical SMILES for 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2nccc(C#N)n2)[C@H](C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.CC(C)(C)OC(=O)N1CC(=O)N[C@H](C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.[C-]#[N+]c1ccnc(Br)n1.

What is the InChIKey of 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

The InChIKey is IIEGKZUBODXYQI-LPUTUQFCSA-N. The full InChI is InChI=1S/C33H30ClF4N7O5.C28H29ClF4N4O5.C5H2BrN3/c1-32(2,3)50-31(49)43-16-25(45(26(46)17-43)30-40-9-8-20(15-39)42-30)29(48)44(22-11-18(35)10-19(36)12-22)27(23-6-4-5-7-24(23)34)28(47)41-21-13-33(37,38)14-21;1-27(2,3)42-26(41)36-13-21(35-22(38)14-36)25(40)37(18-9-15(30)8-16(31)10-18)23(19-6-4-5-7-20(19)29)24(39)34-17-11-28(32,33)12-17;1-7-4-2-3-8-5(6)9-4/h4-12,21,25,27H,13-14,16-17H2,1-3H3,(H,41,47);4-10,17,21,23H,11-14H2,1-3H3,(H,34,39)(H,35,38);2-3H/t25-,27?;21-,23?;/m00./s1.

What are the key properties of 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate?

2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate has a molecular weight of 1513.10 g/mol, XLogP of 11.05, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-isocyanopyrimidine;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-4-(4-cyanopyrimidin-2-yl)-5-oxopiperazine-1-carboxylate;tert-butyl (3S)-3-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3,5-difluorophenyl)carbamoyl]-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 158706498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).