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

C27H30FN7O3 — CID 158725509

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12
InChIInChI=1S/C27H30FN7O3/c1-17-18(13-26(36)30-17)12-19-16-29-35-25(31-20-2-3-20)15-24(33-27(19)35)32-23-5-4-21(14-22(23)28)38-11-8-34-6-9-37-10-7-34/h4-5,12,14-16,20,31H,1-3,6-11,13H2,(H,30,36)(H,32,33)/b18-12+
InChIKeyXYDVYWXHDQLRJW-LDADJPATSA-N
MW519.58 g/mol
LogP3.31
Rot. Bonds9

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

(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158725509) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158725509
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12
InChIInChI=1S/C27H30FN7O3/c1-17-18(13-26(36)30-17)12-19-16-29-35-25(31-20-2-3-20)15-24(33-27(19)35)32-23-5-4-21(14-22(23)28)38-11-8-34-6-9-37-10-7-34/h4-5,12,14-16,20,31H,1-3,6-11,13H2,(H,30,36)(H,32,33)/b18-12+
InChIKeyXYDVYWXHDQLRJW-LDADJPATSA-N
XLogP3.31
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158725509) is (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(OCCN4CCOCC4)cc3F)nc12.
What is the InChIKey of (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is XYDVYWXHDQLRJW-LDADJPATSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-17-18(13-26(36)30-17)12-19-16-29-35-25(31-20-2-3-20)15-24(33-27(19)35)32-23-5-4-21(14-22(23)28)38-11-8-34-6-9-37-10-7-34/h4-5,12,14-16,20,31H,1-3,6-11,13H2,(H,30,36)(H,32,33)/b18-12+.
What are the key properties of (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 519.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158725509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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