(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

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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Related Compounds

N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
(7S)-10-fluorospiro[5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 162506461
(R)-N-cyclopropyl-5-(2-(5-fluoro-2-(2-morpholinoethoxy)phenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500657
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987305
N3-(2,6-dimethylphenyl)-N6-(3-fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(3-methoxy-3-methylbutyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25263033
N-(4-ethoxyphenyl)-6-methyl-5-piperidin-3-yloxypyrazolo[1,5-a]pyrimidin-7-amine
CID 45485214
N-(3-fluoro-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907765
N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide
CID 53317924
N-[4-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 70692774
5-[(2-cyclohexyloxy-3-pyridinyl)amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449648
5-(2,3-dihydrofuro[3,2-b]pyridin-5-ylamino)-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449866
US11098060, Example 32
CID 137548223

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).