tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate

C30H41N9O2 — CID 137490147

About tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate (PubChem CID 137490147) has the molecular formula C30H41N9O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate
• PubChem CID: 137490147
• Molecular Formula: C30H41N9O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate
• SMILES: C=N/C(=C\C(=C/C)C(C)N1CCN(C(=O)OC(C)(C)C)CC1)Nc1nc2ccc(-c3cc(N(C)C)ncn3)cc2[nH]1
• InChI: InChI=1S/C30H41N9O2/c1-9-21(20(2)38-12-14-39(15-13-38)29(40)41-30(3,4)5)17-26(31-6)36-28-34-23-11-10-22(16-25(23)35-28)24-18-27(37(7)8)33-19-32-24/h9-11,16-20H,6,12-15H2,1-5,7-8H3,(H2,34,35,36)/b21-9+,26-17+
• InChIKey: XOYMNVWMILKAQR-OVOWPLIRSA-N
• XLogP: 4.93
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate (CID 137490147) is tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate is C=N/C(=C\C(=C/C)C(C)N1CCN(C(=O)OC(C)(C)C)CC1)Nc1nc2ccc(-c3cc(N(C)C)ncn3)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate?

The InChIKey is XOYMNVWMILKAQR-OVOWPLIRSA-N. The full InChI is InChI=1S/C30H41N9O2/c1-9-21(20(2)38-12-14-39(15-13-38)29(40)41-30(3,4)5)17-26(31-6)36-28-34-23-11-10-22(16-25(23)35-28)24-18-27(37(7)8)33-19-32-24/h9-11,16-20H,6,12-15H2,1-5,7-8H3,(H2,34,35,36)/b21-9+,26-17+.

What are the key properties of tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate has a molecular weight of 559.72 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-3-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]pent-3-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137490147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).