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

C21H19FN6O3 — CID 58315100

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(F)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H19FN6O3/c1-31-16-5-2-13(22)8-15(16)25-17-9-18(24-14-3-4-14)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h2,5-6,8-10,14,24H,3-4,7H2,1H3,(H,25,26)(H,27,29,30)/b11-6+
InChIKeyBAKIVFUZDQMPTE-IZZDOVSWSA-N
MW422.42 g/mol
LogP2.62
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315100) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315100
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(F)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H19FN6O3/c1-31-16-5-2-13(22)8-15(16)25-17-9-18(24-14-3-4-14)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h2,5-6,8-10,14,24H,3-4,7H2,1H3,(H,25,26)(H,27,29,30)/b11-6+
InChIKeyBAKIVFUZDQMPTE-IZZDOVSWSA-N
XLogP2.62
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N-cyclopropyl-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449661
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
CID 10647512
N-(3-fluoro-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907765
N-[4-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 70692774
N-(2-methoxy-4-pyrrolidin-1-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534358
N-[(1S,2R)-2-fluorocyclopropyl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449132
5-[(2-cyclohexyloxy-3-pyridinyl)amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449648
7-(cyclopropylamino)-N-[(1R,2S)-2-fluorocyclopropyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449692
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
N-cyclopropyl-5-[[2-(difluoromethoxy)pyridin-3-yl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457565
5-[[2-(difluoromethoxy)pyridin-3-yl]amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139401819
N-cyclopropyl-5-[(5-fluoro-2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154702454

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315100) is (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(F)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BAKIVFUZDQMPTE-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-31-16-5-2-13(22)8-15(16)25-17-9-18(24-14-3-4-14)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h2,5-6,8-10,14,24H,3-4,7H2,1H3,(H,25,26)(H,27,29,30)/b11-6+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 422.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).