N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

C22H30F3N9O3 — CID 87263925

IUPACN-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(c3ncccn3)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C22H30F3N9O3/c1-2-3-4-6-16(14-34(37)15-35)19(36)30-31-20-28-13-17(18(29-20)22(23,24)25)32-9-11-33(12-10-32)21-26-7-5-8-27-21/h5,7-8,13,15-16,37H,2-4,6,9-12,14H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyGOMOUOSSSKLUKE-UHFFFAOYSA-N
MW525.54 g/mol
LogP2.10
Rot. Bonds12

About N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide

N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 87263925) has the molecular formula C22H30F3N9O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
PubChem CID87263925
Molecular FormulaC22H30F3N9O3
Molecular Weight525.54 g/mol
Exact Mass525.24
IUPAC NameN-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(c3ncccn3)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C22H30F3N9O3/c1-2-3-4-6-16(14-34(37)15-35)19(36)30-31-20-28-13-17(18(29-20)22(23,24)25)32-9-11-33(12-10-32)21-26-7-5-8-27-21/h5,7-8,13,15-16,37H,2-4,6,9-12,14H2,1H3,(H,30,36)(H,28,29,31)
InChIKeyGOMOUOSSSKLUKE-UHFFFAOYSA-N
XLogP2.10
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 135598581
N-[4,4-dimethyl-2-[[[5-morpholin-4-yl-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]hexyl]-N-hydroxyformamide
CID 87264020
N-hydroxy-N-[(2R)-2-[[[4-(piperidine-1-carbonyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87264199
N-hydroxy-N-[2-[[(4-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87263886
N-hydroxy-N-[(2R)-2-(4-methylcyclohexyl)-3-[2-[5-morpholin-4-yl-4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]-3-oxopropyl]formamide
CID 87264234
N-[2-[[(4-cyclopropyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264302
N-[(2R)-2-[[[4-(furan-3-yl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264425
N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264253
N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263949
N-hydroxy-N-[(2R)-2-[[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264672
N-[2-[amino-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]heptyl]-N-hydroxyformamide
CID 87694545
N-[(2R)-2-[[(4,5-dimethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264176

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 87263925) is N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCCC(CN(O)C=O)C(=O)NNc1ncc(N2CCN(c3ncccn3)CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is GOMOUOSSSKLUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N9O3/c1-2-3-4-6-16(14-34(37)15-35)19(36)30-31-20-28-13-17(18(29-20)22(23,24)25)32-9-11-33(12-10-32)21-26-7-5-8-27-21/h5,7-8,13,15-16,37H,2-4,6,9-12,14H2,1H3,(H,30,36)(H,28,29,31).
What are the key properties of N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 525.54 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 87263925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).