3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H19ClN6O3 — CID 67065628

IUPAC3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30)
InChIKeyIEKKINDLLFMMLS-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.14
Rot. Bonds6

About 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065628) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065628
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30)
InChIKeyIEKKINDLLFMMLS-UHFFFAOYSA-N
XLogP3.14
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065628) is 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1Cl.
What is the InChIKey of 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IEKKINDLLFMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-31-16-5-4-14(8-15(16)22)24-17-9-18(25-13-2-3-13)28-20(26-17)12(10-23-28)6-11-7-19(29)27-21(11)30/h4-6,8-10,13,25H,2-3,7H2,1H3,(H,24,26)(H,27,29,30).
What are the key properties of 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 438.88 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloro-4-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).