(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C20H24N6O3 — CID 58196386

IUPAC(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C20H24N6O3/c27-18-9-14(20(28)24-18)8-15-12-22-26-16(21-11-13-2-3-13)10-17(23-19(15)26)25-4-1-6-29-7-5-25/h8,10,12-13,21H,1-7,9,11H2,(H,24,27,28)/b14-8+
InChIKeyACWVMLHPICDZDL-RIYZIHGNSA-N
MW396.45 g/mol
LogP1.21
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196386) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196386
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C20H24N6O3/c27-18-9-14(20(28)24-18)8-15-12-22-26-16(21-11-13-2-3-13)10-17(23-19(15)26)25-4-1-6-29-7-5-25/h8,10,12-13,21H,1-7,9,11H2,(H,24,27,28)/b14-8+
InChIKeyACWVMLHPICDZDL-RIYZIHGNSA-N
XLogP1.21
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196386) is (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CCCOCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ACWVMLHPICDZDL-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H24N6O3/c27-18-9-14(20(28)24-18)8-15-12-22-26-16(21-11-13-2-3-13)10-17(23-19(15)26)25-4-1-6-29-7-5-25/h8,10,12-13,21H,1-7,9,11H2,(H,24,27,28)/b14-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 396.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylmethylamino)-5-(1,4-oxazepan-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).