tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

C30H37Cl2N7O5 — CID 155709939

About tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 155709939) has the molecular formula C30H37Cl2N7O5 and a molecular weight of 646.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 155709939
• Molecular Formula: C30H37Cl2N7O5
• Molecular Weight: 646.58 g/mol
• Exact Mass: 645.22
• IUPAC Name: tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(N(C)C(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C30H37Cl2N7O5/c1-30(2,3)44-29(41)39-14-12-38(13-15-39)20-10-8-19(9-11-20)35-23-17-24(34-18-33-23)36(4)28(40)37(5)27-25(31)21(42-6)16-22(43-7)26(27)32/h8-11,16-18H,12-15H2,1-7H3,(H,33,34,35)
• InChIKey: SIRUIFRRNXQXTN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 155709939) is tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is COc1cc(OC)c(Cl)c(N(C)C(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncn2)c1Cl.

What is the InChIKey of tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is SIRUIFRRNXQXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O5/c1-30(2,3)44-29(41)39-14-12-38(13-15-39)20-10-8-19(9-11-20)35-23-17-24(34-18-33-23)36(4)28(40)37(5)27-25(31)21(42-6)16-22(43-7)26(27)32/h8-11,16-18H,12-15H2,1-7H3,(H,33,34,35).

What are the key properties of tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 646.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155709939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).