(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H20F2N6O2 — CID 58314106

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N6O2/c1-11(12-5-15(23)8-16(24)6-12)26-18-9-19(27-17-2-3-17)30-21(28-18)14(10-25-30)4-13-7-20(31)29-22(13)32/h4-6,8-11,17,27H,2-3,7H2,1H3,(H,26,28)(H,29,31,32)/b13-4+
InChIKeyPGZUUIJNIDQWBP-YIXHJXPBSA-N
MW438.44 g/mol
LogP3.18
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314106) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314106
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N6O2/c1-11(12-5-15(23)8-16(24)6-12)26-18-9-19(27-17-2-3-17)30-21(28-18)14(10-25-30)4-13-7-20(31)29-22(13)32/h4-6,8-11,17,27H,2-3,7H2,1H3,(H,26,28)(H,29,31,32)/b13-4+
InChIKeyPGZUUIJNIDQWBP-YIXHJXPBSA-N
XLogP3.18
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314106) is (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cc(F)cc(F)c1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is PGZUUIJNIDQWBP-YIXHJXPBSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-11(12-5-15(23)8-16(24)6-12)26-18-9-19(27-17-2-3-17)30-21(28-18)14(10-25-30)4-13-7-20(31)29-22(13)32/h4-6,8-11,17,27H,2-3,7H2,1H3,(H,26,28)(H,29,31,32)/b13-4+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 438.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[1-(3,5-difluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).