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

C21H19ClN6O3 — CID 67065676

IUPAC3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7,9-10,13,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30)
InChIKeyBMTWSAPOYXQYEW-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.14
Rot. Bonds6

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

3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065676) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065676
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7,9-10,13,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30)
InChIKeyBMTWSAPOYXQYEW-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-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065676) is 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1cccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)c1Cl.
What is the InChIKey of 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BMTWSAPOYXQYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-31-15-4-2-3-14(19(15)22)25-16-9-17(24-13-5-6-13)28-20(26-16)12(10-23-28)7-11-8-18(29)27-21(11)30/h2-4,7,9-10,13,24H,5-6,8H2,1H3,(H,25,26)(H,27,29,30).
What are the key properties of 3-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(2-chloro-3-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-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).