4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide

C30H32FN7O2 — CID 122460621

About 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide (PubChem CID 122460621) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
• PubChem CID: 122460621
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
• SMILES: N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)cc1
• InChI: InChI=1S/C30H32FN7O2/c31-24-10-8-22(9-11-24)25-19-27(25)33-12-1-3-26(36-28(39)23-6-4-21(20-32)5-7-23)29(40)37-15-17-38(18-16-37)30-34-13-2-14-35-30/h2,4-11,13-14,25-27,33H,1,3,12,15-19H2,(H,36,39)/t25-,26-,27+/m0/s1
• InChIKey: KCWVKHKCNQWRIH-GMQQYTKMSA-N
• XLogP: 2.86
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide (CID 122460621) is 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide is N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)cc1.

What is the InChIKey of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

The InChIKey is KCWVKHKCNQWRIH-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H32FN7O2/c31-24-10-8-22(9-11-24)25-19-27(25)33-12-1-3-26(36-28(39)23-6-4-21(20-32)5-7-23)29(40)37-15-17-38(18-16-37)30-34-13-2-14-35-30/h2,4-11,13-14,25-27,33H,1,3,12,15-19H2,(H,36,39)/t25-,26-,27+/m0/s1.

What are the key properties of 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide?

4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide is sourced from PubChem (CID 122460621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).