3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H23FN6O3 — CID 123905744

IUPAC3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(F)Oc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C23H23FN6O3/c1-23(2,24)33-17-5-3-4-16(10-17)26-18-11-19(27-15-6-7-15)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h3-5,8,10-12,15,27H,6-7,9H2,1-2H3,(H,26,28)(H,29,31,32)
InChIKeyJLHBZXFMLNPTNR-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.56
Rot. Bonds7

About 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 123905744) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID123905744
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(F)Oc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C23H23FN6O3/c1-23(2,24)33-17-5-3-4-16(10-17)26-18-11-19(27-15-6-7-15)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h3-5,8,10-12,15,27H,6-7,9H2,1-2H3,(H,26,28)(H,29,31,32)
InChIKeyJLHBZXFMLNPTNR-UHFFFAOYSA-N
XLogP3.56
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-B]pyridazin-6-Yl}oxy)phenyl]-1,3-Dimethyl-1h-Pyrazole-5-Carboxamide
CID 57505507
N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 24767979
N-[5-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25123227
n-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,5-dimethyl-1h-pyrazole-3-carboxamide
CID 57505514
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
N-[3-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25127856
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-3-methyl-1-phenyl-1H-pyrazole-5-carboxamide
CID 57505467
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 57505501
N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]isonicotinamide
CID 57505530
N-[6-[3-(2,2-dimethylpropanoylamino)phenoxy]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 57708547
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]cyclopropanecarboxamide
CID 57708552
N-[5-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 57749213

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 123905744) is 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(F)Oc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JLHBZXFMLNPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-23(2,24)33-17-5-3-4-16(10-17)26-18-11-19(27-15-6-7-15)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h3-5,8,10-12,15,27H,6-7,9H2,1-2H3,(H,26,28)(H,29,31,32).
What are the key properties of 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 450.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 123905744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).