5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C18H18F3N5O2 — CID 145224684

IUPAC5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCNC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)C(F)F
InChIInChI=1S/C18H18F3N5O2/c1-22-14(17(20)21)10-28-15-3-2-13(19)6-11(15)7-23-16-4-5-26-18(25-16)12(9-27)8-24-26/h2-6,8-9,14,17,22H,7,10H2,1H3,(H,23,25)
InChIKeyZHKVEQOJUNMWHM-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.52
Rot. Bonds9

About 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 145224684) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID145224684
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESCNC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)C(F)F
InChIInChI=1S/C18H18F3N5O2/c1-22-14(17(20)21)10-28-15-3-2-13(19)6-11(15)7-23-16-4-5-26-18(25-16)12(9-27)8-24-26/h2-6,8-9,14,17,22H,7,10H2,1H3,(H,23,25)
InChIKeyZHKVEQOJUNMWHM-UHFFFAOYSA-N
XLogP2.52
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.52
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

ethane;5-[[5-fluoro-2-[2-(methylamino)hexoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 145224672
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
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
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
5-[(2-ethoxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677518
5-[(2R)-2-[2-(2-aminoethoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 86691735
5-[(2-ethoxy-5-fluorophenyl)methylsulfanyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146554524
N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
5-[(2,6-dimethoxyphenyl)methylamino]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063283

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 145224684) is 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is CNC(COc1ccc(F)cc1CNc1ccn2ncc(C=O)c2n1)C(F)F.
What is the InChIKey of 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is ZHKVEQOJUNMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-22-14(17(20)21)10-28-15-3-2-13(19)6-11(15)7-23-16-4-5-26-18(25-16)12(9-27)8-24-26/h2-6,8-9,14,17,22H,7,10H2,1H3,(H,23,25).
What are the key properties of 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 393.37 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3,3-difluoro-2-(methylamino)propoxy]-5-fluorophenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 145224684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).