N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide

C21H34F3N7O3 — CID 10028493

About N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide

N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (PubChem CID 10028493) has the molecular formula C21H34F3N7O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
• PubChem CID: 10028493
• Molecular Formula: C21H34F3N7O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.27
• IUPAC Name: N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
• SMILES: CCN1CCN(c2cc(C(F)(F)F)nc(NNC(=O)[C@H](CCCC(C)C)CN(O)C=O)n2)CC1
• InChI: InChI=1S/C21H34F3N7O3/c1-4-29-8-10-30(11-9-29)18-12-17(21(22,23)24)25-20(26-18)28-27-19(33)16(13-31(34)14-32)7-5-6-15(2)3/h12,14-16,34H,4-11,13H2,1-3H3,(H,27,33)(H,25,26,28)/t16-/m1/s1
• InChIKey: JQMNTVJSWFHFLX-MRXNPFEDSA-N
• XLogP: 2.37
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	2.37
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-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?

The IUPAC name of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (CID 10028493) is N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?

The canonical SMILES for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide is CCN1CCN(c2cc(C(F)(F)F)nc(NNC(=O)[C@H](CCCC(C)C)CN(O)C=O)n2)CC1.

What is the InChIKey of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?

The InChIKey is JQMNTVJSWFHFLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34F3N7O3/c1-4-29-8-10-30(11-9-29)18-12-17(21(22,23)24)25-20(26-18)28-27-19(33)16(13-31(34)14-32)7-5-6-15(2)3/h12,14-16,34H,4-11,13H2,1-3H3,(H,27,33)(H,25,26,28)/t16-/m1/s1.

What are the key properties of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?

N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide has a molecular weight of 489.54 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide is sourced from PubChem (CID 10028493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).