tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

C46H55BrCl2N12O4S2 — CID 161279737

About tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (PubChem CID 161279737) has the molecular formula C46H55BrCl2N12O4S2 and a molecular weight of 1054.97 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
• PubChem CID: 161279737
• Molecular Formula: C46H55BrCl2N12O4S2
• Molecular Weight: 1054.97 g/mol
• Exact Mass: 1052.25
• IUPAC Name: tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)CBr.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCN(CC(=O)O)CC4)cc3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2Cl)s1
• InChI: InChI=1S/C21H23ClN6O2S.C19H21ClN6S.C6H11BrO2/c1-13-20(31-14(2)24-13)19-17(22)11-23-21(26-19)25-15-3-5-16(6-4-15)28-9-7-27(8-10-28)12-18(29)30;1-12-18(27-13(2)23-12)17-16(20)11-22-19(25-17)24-14-3-5-15(6-4-14)26-9-7-21-8-10-26;1-6(2,3)9-5(8)4-7/h3-6,11H,7-10,12H2,1-2H3,(H,29,30)(H,23,25,26);3-6,11,21H,7-10H2,1-2H3,(H,22,24,25);4H2,1-3H3
• InChIKey: VEXONMMFTRJHGH-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 186.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.97
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The IUPAC name of tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (CID 161279737) is tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The canonical SMILES for tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)CBr.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCN(CC(=O)O)CC4)cc3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2Cl)s1.

What is the InChIKey of tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

The InChIKey is VEXONMMFTRJHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S.C19H21ClN6S.C6H11BrO2/c1-13-20(31-14(2)24-13)19-17(22)11-23-21(26-19)25-15-3-5-16(6-4-15)28-9-7-27(8-10-28)12-18(29)30;1-12-18(27-13(2)23-12)17-16(20)11-22-19(25-17)24-14-3-5-15(6-4-14)26-9-7-21-8-10-26;1-6(2,3)9-5(8)4-7/h3-6,11H,7-10,12H2,1-2H3,(H,29,30)(H,23,25,26);3-6,11,21H,7-10H2,1-2H3,(H,22,24,25);4H2,1-3H3.

What are the key properties of tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?

tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 1054.97 g/mol, XLogP of 9.57, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine;2-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 161279737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).