5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C50H71Br2ClN12O4 — CID 158927507

About 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 158927507) has the molecular formula C50H71Br2ClN12O4 and a molecular weight of 1099.46 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 158927507
• Molecular Formula: C50H71Br2ClN12O4
• Molecular Weight: 1099.46 g/mol
• Exact Mass: 1096.38
• IUPAC Name: 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CN(c1nc(Cl)ncc1Br)C1CCCC1.CN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCC1
• InChI: InChI=1S/C25H35BrN6O2.C15H23N3O2.C10H13BrClN3/c1-25(2,3)34-24(33)32-15-13-31(14-16-32)20-11-9-18(10-12-20)28-23-27-17-21(26)22(29-23)30(4)19-7-5-6-8-19;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-15(7-4-2-3-5-7)9-8(11)6-13-10(12)14-9/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,28,29);4-7H,8-11,16H2,1-3H3;6-7H,2-5H2,1H3
• InChIKey: JIPYKYJKINITHN-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 161.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.46
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 158927507) is 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CN(c1nc(Cl)ncc1Br)C1CCCC1.CN(c1nc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Br)C1CCCC1.

What is the InChIKey of 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is JIPYKYJKINITHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN6O2.C15H23N3O2.C10H13BrClN3/c1-25(2,3)34-24(33)32-15-13-31(14-16-32)20-11-9-18(10-12-20)28-23-27-17-21(26)22(29-23)30(4)19-7-5-6-8-19;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-15(7-4-2-3-5-7)9-8(11)6-13-10(12)14-9/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,28,29);4-7H,8-11,16H2,1-3H3;6-7H,2-5H2,1H3.

What are the key properties of 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 1099.46 g/mol, XLogP of 11.02, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 158927507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).