ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C23H32FN5O2 — CID 145224672

IUPACethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCC.CCCCC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)NC
InChIInChI=1S/C21H26FN5O2.C2H6/c1-3-4-5-18(23-2)14-29-19-7-6-17(22)10-15(19)11-24-20-8-9-27-21(26-20)16(13-28)12-25-27;1-2/h6-10,12-13,18,23H,3-5,11,14H2,1-2H3,(H,24,26);1-2H3
InChIKeyHHGQFZZFWWSBDY-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.48
Rot. Bonds11

About ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 145224672) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID145224672
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Nameethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCC.CCCCC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)NC
InChIInChI=1S/C21H26FN5O2.C2H6/c1-3-4-5-18(23-2)14-29-19-7-6-17(22)10-15(19)11-24-20-8-9-27-21(26-20)16(13-28)12-25-27;1-2/h6-10,12-13,18,23H,3-5,11,14H2,1-2H3,(H,24,26);1-2H3
InChIKeyHHGQFZZFWWSBDY-UHFFFAOYSA-N
XLogP4.48
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 145224684
ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane
CID 145224721
5-[(2,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 154402511
5-[3-bromo-5-fluoro-2-[2-(methylamino)ethoxy]anilino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 134220513
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
12-(difluoromethyl)-13-[[5-fluoro-2-[[1-(methylaminomethyl)cyclopropyl]methoxy]phenyl]methyl]-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carbaldehyde
CID 156749270
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
5-[(2-ethoxy-5-fluorophenyl)methylsulfanyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146554524
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
5-[(2-ethoxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677518

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 145224672) is ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CC.CCCCC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)NC.
What is the InChIKey of ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is HHGQFZZFWWSBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2.C2H6/c1-3-4-5-18(23-2)14-29-19-7-6-17(22)10-15(19)11-24-20-8-9-27-21(26-20)16(13-28)12-25-27;1-2/h6-10,12-13,18,23H,3-5,11,14H2,1-2H3,(H,24,26);1-2H3.
What are the key properties of ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 429.54 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 145224672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).