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

C21H34F3N7O3 — CID 85096911

IUPACN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
SMILESCCN1CCN(c2cc(C(F)(F)F)nc(NNC(=O)C(CCCC(C)C)CN(O)C=O)n2)CC1
InChIInChI=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)
InChIKeyJQMNTVJSWFHFLX-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.37
Rot. Bonds12

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

N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (PubChem CID 85096911) has the molecular formula C21H34F3N7O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
PubChem CID85096911
Molecular FormulaC21H34F3N7O3
Molecular Weight489.54 g/mol
Exact Mass489.27
IUPAC NameN-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide
SMILESCCN1CCN(c2cc(C(F)(F)F)nc(NNC(=O)C(CCCC(C)C)CN(O)C=O)n2)CC1
InChIInChI=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)
InChIKeyJQMNTVJSWFHFLX-UHFFFAOYSA-N
XLogP2.37
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide (CID 85096911) is N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The canonical SMILES for N-[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(CCCC(C)C)CN(O)C=O)n2)CC1.
What is the InChIKey of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
The InChIKey is JQMNTVJSWFHFLX-UHFFFAOYSA-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).
What are the key properties of N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide?
N-[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-[2-[[[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]-6-methylheptyl]-N-hydroxyformamide is sourced from PubChem (CID 85096911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).