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

C32H36Cl2N8O4 — CID 156633490

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

tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 156633490) has the molecular formula C32H36Cl2N8O4 and a molecular weight of 667.60 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 156633490
• Molecular Formula: C32H36Cl2N8O4
• Molecular Weight: 667.60 g/mol
• Exact Mass: 666.22
• IUPAC Name: tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3N)ncn2)c1Cl
• InChI: InChI=1S/C32H36Cl2N8O4/c1-32(2,3)46-31(43)42-13-11-41(12-14-42)19-8-9-22(21(35)15-19)39-26-16-23(37-18-38-26)20-7-6-10-36-30(20)40-29-27(33)24(44-4)17-25(45-5)28(29)34/h6-10,15-18H,11-14,35H2,1-5H3,(H,36,40)(H,37,38,39)
• InChIKey: JOZDDFQRDQODHP-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 139.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 156633490) is tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3N)ncn2)c1Cl.

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

The InChIKey is JOZDDFQRDQODHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N8O4/c1-32(2,3)46-31(43)42-13-11-41(12-14-42)19-8-9-22(21(35)15-19)39-26-16-23(37-18-38-26)20-7-6-10-36-30(20)40-29-27(33)24(44-4)17-25(45-5)28(29)34/h6-10,15-18H,11-14,35H2,1-5H3,(H,36,40)(H,37,38,39).

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

tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 667.60 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-amino-4-[[6-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 156633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).