N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

C28H40FN7O3 — CID 86636951

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 86636951) has the molecular formula C28H40FN7O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
• PubChem CID: 86636951
• Molecular Formula: C28H40FN7O3
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.32
• IUPAC Name: N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
• SMILES: Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N2CCN(C)C[C@@H]2C)n1
• InChI: InChI=1S/C28H40FN7O3/c1-20-16-34(3)13-14-36(20)27-25(29)26(30-21(2)31-27)32-33-28(38)24(15-22-9-7-8-10-22)17-35(19-37)39-18-23-11-5-4-6-12-23/h4-6,11-12,19-20,22,24H,7-10,13-18H2,1-3H3,(H,33,38)(H,30,31,32)/t20-,24+/m0/s1
• InChIKey: RJSXTULUDQEBQN-GBXCKJPGSA-N
• XLogP: 3.29
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (CID 86636951) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N2CCN(C)C[C@@H]2C)n1.

What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The InChIKey is RJSXTULUDQEBQN-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H40FN7O3/c1-20-16-34(3)13-14-36(20)27-25(29)26(30-21(2)31-27)32-33-28(38)24(15-22-9-7-8-10-22)17-35(19-37)39-18-23-11-5-4-6-12-23/h4-6,11-12,19-20,22,24H,7-10,13-18H2,1-3H3,(H,33,38)(H,30,31,32)/t20-,24+/m0/s1.

What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 541.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 86636951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).