N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide

C22H22N6O2S — CID 30868129

IUPACN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc3cccc4c3c2CC4)cc(-n2cccn2)n1
InChIInChI=1S/C22H22N6O2S/c1-15-26-20(14-21(27-15)28-13-3-10-24-28)23-11-12-25-31(29,30)19-9-7-17-5-2-4-16-6-8-18(19)22(16)17/h2-5,7,9-10,13-14,25H,6,8,11-12H2,1H3,(H,23,26,27)
InChIKeyAZRBDUABLRYZNH-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.61
Rot. Bonds7

About N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide

N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide (PubChem CID 30868129) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
PubChem CID30868129
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc3cccc4c3c2CC4)cc(-n2cccn2)n1
InChIInChI=1S/C22H22N6O2S/c1-15-26-20(14-21(27-15)28-13-3-10-24-28)23-11-12-25-31(29,30)19-9-7-17-5-2-4-16-6-8-18(19)22(16)17/h2-5,7,9-10,13-14,25H,6,8,11-12H2,1H3,(H,23,26,27)
InChIKeyAZRBDUABLRYZNH-UHFFFAOYSA-N
XLogP2.61
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide (CID 30868129) is N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc3cccc4c3c2CC4)cc(-n2cccn2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
The InChIKey is AZRBDUABLRYZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-15-26-20(14-21(27-15)28-13-3-10-24-28)23-11-12-25-31(29,30)19-9-7-17-5-2-4-16-6-8-18(19)22(16)17/h2-5,7,9-10,13-14,25H,6,8,11-12H2,1H3,(H,23,26,27).
What are the key properties of N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide?
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide has a molecular weight of 434.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide is sourced from PubChem (CID 30868129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).