(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C22H34ClFN6O4 — CID 158257250

About (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 158257250) has the molecular formula C22H34ClFN6O4 and a molecular weight of 501.00 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• PubChem CID: 158257250
• Molecular Formula: C22H34ClFN6O4
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• SMILES: C[C@H]1CN(CCO)CCN1c1nc(Cl)nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F
• InChI: InChI=1S/C22H34ClFN6O4/c1-15-12-28(8-9-31)6-7-30(15)20-19(24)18(26-22(23)27-20)11-25-21(33)17(13-29(34)14-32)10-16-4-2-3-5-16/h14-17,31,34H,2-13H2,1H3,(H,25,33)/t15-,17+/m0/s1
• InChIKey: GHKYFIRIFCUPOI-DOTOQJQBSA-N
• XLogP: 1.43
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 158257250) is (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

What is the SMILES notation for (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The canonical SMILES for (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is C[C@H]1CN(CCO)CCN1c1nc(Cl)nc(CNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c1F.

What is the InChIKey of (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The InChIKey is GHKYFIRIFCUPOI-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H34ClFN6O4/c1-15-12-28(8-9-31)6-7-30(15)20-19(24)18(26-22(23)27-20)11-25-21(33)17(13-29(34)14-32)10-16-4-2-3-5-16/h14-17,31,34H,2-13H2,1H3,(H,25,33)/t15-,17+/m0/s1.

What are the key properties of (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 501.00 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 158257250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).