(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H21FN6O2 — CID 58196708

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c1-12(13-2-4-16(23)5-3-13)25-18-10-19(26-17-6-7-17)29-21(27-18)15(11-24-29)8-14-9-20(30)28-22(14)31/h2-5,8,10-12,17,26H,6-7,9H2,1H3,(H,25,27)(H,28,30,31)/b14-8+/t12-/m0/s1
InChIKeyWLLRHNQHKZCCRP-ACLQVGRQSA-N
MW420.45 g/mol
LogP3.05
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196708) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196708
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN6O2/c1-12(13-2-4-16(23)5-3-13)25-18-10-19(26-17-6-7-17)29-21(27-18)15(11-24-29)8-14-9-20(30)28-22(14)31/h2-5,8,10-12,17,26H,6-7,9H2,1H3,(H,25,27)(H,28,30,31)/b14-8+/t12-/m0/s1
InChIKeyWLLRHNQHKZCCRP-ACLQVGRQSA-N
XLogP3.05
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196708) is (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(F)cc1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WLLRHNQHKZCCRP-ACLQVGRQSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12(13-2-4-16(23)5-3-13)25-18-10-19(26-17-6-7-17)29-21(27-18)15(11-24-29)8-14-9-20(30)28-22(14)31/h2-5,8,10-12,17,26H,6-7,9H2,1H3,(H,25,27)(H,28,30,31)/b14-8+/t12-/m0/s1.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 420.45 g/mol, XLogP of 3.05, 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-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).