benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C31H37N7O4 — CID 70125116

About benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 70125116) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 70125116
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(Nc1nccc(-n2cnc3cc(NC(=O)OC(C)(C)C)ccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C31H37N7O4/c1-21(23-11-8-16-37(18-23)30(40)41-19-22-9-6-5-7-10-22)34-28-32-15-14-27(36-28)38-20-33-25-17-24(12-13-26(25)38)35-29(39)42-31(2,3)4/h5-7,9-10,12-15,17,20-21,23H,8,11,16,18-19H2,1-4H3,(H,35,39)(H,32,34,36)
• InChIKey: QHQAKSKEARIYMP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 70125116) is benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1nccc(-n2cnc3cc(NC(=O)OC(C)(C)C)ccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?

The InChIKey is QHQAKSKEARIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-21(23-11-8-16-37(18-23)30(40)41-19-22-9-6-5-7-10-22)34-28-32-15-14-27(36-28)38-20-33-25-17-24(12-13-26(25)38)35-29(39)42-31(2,3)4/h5-7,9-10,12-15,17,20-21,23H,8,11,16,18-19H2,1-4H3,(H,35,39)(H,32,34,36).

What are the key properties of benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?

benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[1-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).