N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide

C19H30F3N7O3 — CID 87694545

IUPACN-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)N(N)c1nc(C(F)(F)F)ncc1N1CCN(C)CC1
InChIInChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-28(32)13-30)17(31)29(23)16-15(27-9-7-26(2)8-10-27)11-24-18(25-16)19(20,21)22/h11,13-14,32H,3-10,12,23H2,1-2H3
InChIKeyFHCNEHSUPHTWSQ-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.50
Rot. Bonds10

About N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide

N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87694545) has the molecular formula C19H30F3N7O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87694545
Molecular FormulaC19H30F3N7O3
Molecular Weight461.49 g/mol
Exact Mass461.24
IUPAC NameN-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)C(=O)N(N)c1nc(C(F)(F)F)ncc1N1CCN(C)CC1
InChIInChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-28(32)13-30)17(31)29(23)16-15(27-9-7-26(2)8-10-27)11-24-18(25-16)19(20,21)22/h11,13-14,32H,3-10,12,23H2,1-2H3
InChIKeyFHCNEHSUPHTWSQ-UHFFFAOYSA-N
XLogP1.50
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide (CID 87694545) is N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)C(=O)N(N)c1nc(C(F)(F)F)ncc1N1CCN(C)CC1.
What is the InChIKey of N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is FHCNEHSUPHTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N7O3/c1-3-4-5-6-14(12-28(32)13-30)17(31)29(23)16-15(27-9-7-26(2)8-10-27)11-24-18(25-16)19(20,21)22/h11,13-14,32H,3-10,12,23H2,1-2H3.
What are the key properties of N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide?
N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 461.49 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87694545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).