N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H19Cl2FN4O — CID 24967732

IUPACN-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(CC)OCC(C)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ccnn12
InChIInChI=1S/C19H19Cl2FN4O/c1-4-12(3)27-10-11(2)24-19-17(16-13(20)6-5-7-14(16)22)18(21)25-15-8-9-23-26(15)19/h5-9,11,24H,3-4,10H2,1-2H3
InChIKeyGOUWSVOOLJGXSZ-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.58
Rot. Bonds7

About N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24967732) has the molecular formula C19H19Cl2FN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID24967732
Molecular FormulaC19H19Cl2FN4O
Molecular Weight409.29 g/mol
Exact Mass408.09
IUPAC NameN-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(CC)OCC(C)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ccnn12
InChIInChI=1S/C19H19Cl2FN4O/c1-4-12(3)27-10-11(2)24-19-17(16-13(20)6-5-7-14(16)22)18(21)25-15-8-9-23-26(15)19/h5-9,11,24H,3-4,10H2,1-2H3
InChIKeyGOUWSVOOLJGXSZ-UHFFFAOYSA-N
XLogP5.58
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-6-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl propanoate
CID 24966297
5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87732562
7-chloro-6-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 82274553
N-butan-2-yl-6-chloro-7-(2-chloro-6-fluorophenyl)pyrido[2,3-b]pyrazin-8-amine
CID 59769248
5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 142844280
5-chloro-6-(2-chloro-6-fluorophenyl)-7-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 15540288
4-(butan-2-ylamino)-6-chloro-5-(2-chloro-6-fluorophenyl)pyrimidine-2-carbonitrile
CID 86612849
8-chloro-7-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)pyrido[2,3-b]pyrazin-6-amine
CID 58706282
1-[4-(2-chloro-6-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-2-methylbutan-1-amine
CID 140655063
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394
4-(2-chloro-6-fluorophenyl)-3-pentan-3-yl-1,2-oxazol-5-amine
CID 43335678
4-chloro-5-(2-chloro-6-fluorophenyl)-6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidin-2-amine
CID 141126143

Frequently Asked Questions

What is the IUPAC name of N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 24967732) is N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C(CC)OCC(C)Nc1c(-c2c(F)cccc2Cl)c(Cl)nc2ccnn12.
What is the InChIKey of N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is GOUWSVOOLJGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O/c1-4-12(3)27-10-11(2)24-19-17(16-13(20)6-5-7-14(16)22)18(21)25-15-8-9-23-26(15)19/h5-9,11,24H,3-4,10H2,1-2H3.
What are the key properties of N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 409.29 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-but-1-en-2-yloxypropan-2-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24967732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).