N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

C32H40N6O2 — CID 159328198

About N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide

N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 159328198) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
• PubChem CID: 159328198
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide
• SMILES: CCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(-c3ncccn3)cc2)CC1
• InChI: InChI=1S/C32H40N6O2/c1-3-37-18-20-38(21-19-37)32(40)28(6-4-15-33-29-22-27(29)24-9-7-23(2)8-10-24)36-31(39)26-13-11-25(12-14-26)30-34-16-5-17-35-30/h5,7-14,16-17,27-29,33H,3-4,6,15,18-22H2,1-2H3,(H,36,39)/t27-,28-,29+/m0/s1
• InChIKey: PILGUZXGYHEXMU-YTCPBCGMSA-N
• XLogP: 3.64
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The IUPAC name of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 159328198) is N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide.

What is the SMILES notation for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The canonical SMILES for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is CCN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(C)cc2)NC(=O)c2ccc(-c3ncccn3)cc2)CC1.

What is the InChIKey of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

The InChIKey is PILGUZXGYHEXMU-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-3-37-18-20-38(21-19-37)32(40)28(6-4-15-33-29-22-27(29)24-9-7-23(2)8-10-24)36-31(39)26-13-11-25(12-14-26)30-34-16-5-17-35-30/h5,7-14,16-17,27-29,33H,3-4,6,15,18-22H2,1-2H3,(H,36,39)/t27-,28-,29+/m0/s1.

What are the key properties of N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide?

N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 540.71 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-ethylpiperazin-1-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 159328198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).