(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H19FN8O2 — CID 58196650

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1
InChIInChI=1S/C23H19FN8O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34)/b13-7+
InChIKeyNBIWEVFETVMCIG-NTUHNPAUSA-N
MW458.46 g/mol
LogP2.80
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196650) has the molecular formula C23H19FN8O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196650
Molecular FormulaC23H19FN8O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1
InChIInChI=1S/C23H19FN8O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34)/b13-7+
InChIKeyNBIWEVFETVMCIG-NTUHNPAUSA-N
XLogP2.80
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196650) is (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(-n5ccnc5)cc4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NBIWEVFETVMCIG-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H19FN8O2/c24-17-9-16(31-6-5-25-12-31)3-4-18(17)28-19-10-20(27-15-1-2-15)32-22(29-19)14(11-26-32)7-13-8-21(33)30-23(13)34/h3-7,9-12,15,27H,1-2,8H2,(H,28,29)(H,30,33,34)/b13-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 458.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-imidazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).