N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C17H27FN6O4 — CID 87210193

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210193) has the molecular formula C17H27FN6O4 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
• PubChem CID: 87210193
• Molecular Formula: C17H27FN6O4
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.21
• IUPAC Name: N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
• SMILES: CON(C)c1nc(C)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
• InChI: InChI=1S/C17H27FN6O4/c1-11-19-15(14(18)16(20-11)23(2)28-3)21-22-17(26)13(9-24(27)10-25)8-12-6-4-5-7-12/h10,12-13,27H,4-9H2,1-3H3,(H,22,26)(H,19,20,21)/t13-/m0/s1
• InChIKey: OPAJORMMJBWQJK-ZDUSSCGKSA-N
• XLogP: 1.41
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	1.41
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 N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?

The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210193) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?

The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CON(C)c1nc(C)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F.

What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?

The InChIKey is OPAJORMMJBWQJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27FN6O4/c1-11-19-15(14(18)16(20-11)23(2)28-3)21-22-17(26)13(9-24(27)10-25)8-12-6-4-5-7-12/h10,12-13,27H,4-9H2,1-3H3,(H,22,26)(H,19,20,21)/t13-/m0/s1.

What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 398.44 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).