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

C19H18N6O2S — CID 58196831

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cccs4)nc23)C(=O)N1
InChIInChI=1S/C19H18N6O2S/c26-17-7-11(19(27)24-17)6-12-9-21-25-16(22-13-3-4-13)8-15(23-18(12)25)20-10-14-2-1-5-28-14/h1-2,5-6,8-9,13,22H,3-4,7,10H2,(H,20,23)(H,24,26,27)/b11-6+
InChIKeyPZECUUHNTYMRJJ-IZZDOVSWSA-N
MW394.46 g/mol
LogP2.41
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196831) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196831
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cccs4)nc23)C(=O)N1
InChIInChI=1S/C19H18N6O2S/c26-17-7-11(19(27)24-17)6-12-9-21-25-16(22-13-3-4-13)8-15(23-18(12)25)20-10-14-2-1-5-28-14/h1-2,5-6,8-9,13,22H,3-4,7,10H2,(H,20,23)(H,24,26,27)/b11-6+
InChIKeyPZECUUHNTYMRJJ-IZZDOVSWSA-N
XLogP2.41
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.41
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 (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196831) is (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cccs4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is PZECUUHNTYMRJJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H18N6O2S/c26-17-7-11(19(27)24-17)6-12-9-21-25-16(22-13-3-4-13)8-15(23-18(12)25)20-10-14-2-1-5-28-14/h1-2,5-6,8-9,13,22H,3-4,7,10H2,(H,20,23)(H,24,26,27)/b11-6+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 394.46 g/mol, XLogP of 2.41, 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-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).