(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C22H21FN6O2 — CID 157317577

IUPAC(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)c(OC)c3)nc12
InChIInChI=1S/C22H21FN6O2/c1-12-13(8-21(30)25-12)7-14-11-24-29-20(27-15-3-4-15)10-19(28-22(14)29)26-16-5-6-17(23)18(9-16)31-2/h5-7,9-11,15,27H,1,3-4,8H2,2H3,(H,25,30)(H,26,28)/b13-7+
InChIKeyRLRTVQWCLGCWCK-NTUHNPAUSA-N
MW420.45 g/mol
LogP3.61
Rot. Bonds6

About (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157317577) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID157317577
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)c(OC)c3)nc12
InChIInChI=1S/C22H21FN6O2/c1-12-13(8-21(30)25-12)7-14-11-24-29-20(27-15-3-4-15)10-19(28-22(14)29)26-16-5-6-17(23)18(9-16)31-2/h5-7,9-11,15,27H,1,3-4,8H2,2H3,(H,25,30)(H,26,28)/b13-7+
InChIKeyRLRTVQWCLGCWCK-NTUHNPAUSA-N
XLogP3.61
TPSA92.58 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 ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157317577) is (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(F)c(OC)c3)nc12.
What is the InChIKey of (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is RLRTVQWCLGCWCK-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12-13(8-21(30)25-12)7-14-11-24-29-20(27-15-3-4-15)10-19(28-22(14)29)26-16-5-6-17(23)18(9-16)31-2/h5-7,9-11,15,27H,1,3-4,8H2,2H3,(H,25,30)(H,26,28)/b13-7+.
What are the key properties of (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 420.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157317577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).