4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide

C32H39N7O2 — CID 154930862

About 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide

4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide (PubChem CID 154930862) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide
• PubChem CID: 154930862
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide
• SMILES: C/C=C(\C=N\CC1CCN(C(=O)[C@@H]2CCC3CC2C3)CC1)Nc1ncc(C)c(-c2ccc(C(=O)NCC#N)cc2)n1
• InChI: InChI=1S/C32H39N7O2/c1-3-27(20-34-19-22-10-14-39(15-11-22)31(41)28-9-4-23-16-26(28)17-23)37-32-36-18-21(2)29(38-32)24-5-7-25(8-6-24)30(40)35-13-12-33/h3,5-8,18,20,22-23,26,28H,4,9-11,13-17,19H2,1-2H3,(H,35,40)(H,36,37,38)/b27-3+,34-20+/t23?,26?,28-/m1/s1
• InChIKey: XYZMZPKECFDEEU-NOYDKRIMSA-N
• XLogP: 4.77
• TPSA: 123.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide?

The IUPAC name of 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide (CID 154930862) is 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide.

What is the SMILES notation for 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide?

The canonical SMILES for 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide is C/C=C(\C=N\CC1CCN(C(=O)[C@@H]2CCC3CC2C3)CC1)Nc1ncc(C)c(-c2ccc(C(=O)NCC#N)cc2)n1.

What is the InChIKey of 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide?

The InChIKey is XYZMZPKECFDEEU-NOYDKRIMSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-3-27(20-34-19-22-10-14-39(15-11-22)31(41)28-9-4-23-16-26(28)17-23)37-32-36-18-21(2)29(38-32)24-5-7-25(8-6-24)30(40)35-13-12-33/h3,5-8,18,20,22-23,26,28H,4,9-11,13-17,19H2,1-2H3,(H,35,40)(H,36,37,38)/b27-3+,34-20+/t23?,26?,28-/m1/s1.

What are the key properties of 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide?

4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide has a molecular weight of 553.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(E)-1-[[1-[(2R)-bicyclo[3.1.1]heptane-2-carbonyl]piperidin-4-yl]methylimino]but-2-en-2-yl]amino]-5-methylpyrimidin-4-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 154930862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).