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

C22H20N8O2 — CID 58196505

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cn5ccccc5n4)nc23)C(=O)N1
InChIInChI=1S/C22H20N8O2/c31-20-8-13(22(32)28-20)7-14-10-24-30-19(25-15-4-5-15)9-17(27-21(14)30)23-11-16-12-29-6-2-1-3-18(29)26-16/h1-3,6-7,9-10,12,15,25H,4-5,8,11H2,(H,23,27)(H,28,31,32)/b13-7+
InChIKeyJJCXSUFGBYERDD-NTUHNPAUSA-N
MW428.46 g/mol
LogP1.99
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196505) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196505
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cn5ccccc5n4)nc23)C(=O)N1
InChIInChI=1S/C22H20N8O2/c31-20-8-13(22(32)28-20)7-14-10-24-30-19(25-15-4-5-15)9-17(27-21(14)30)23-11-16-12-29-6-2-1-3-18(29)26-16/h1-3,6-7,9-10,12,15,25H,4-5,8,11H2,(H,23,27)(H,28,31,32)/b13-7+
InChIKeyJJCXSUFGBYERDD-NTUHNPAUSA-N
XLogP1.99
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196505) is (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-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-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4cn5ccccc5n4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JJCXSUFGBYERDD-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H20N8O2/c31-20-8-13(22(32)28-20)7-14-10-24-30-19(25-15-4-5-15)9-17(27-21(14)30)23-11-16-12-29-6-2-1-3-18(29)26-16/h1-3,6-7,9-10,12,15,25H,4-5,8,11H2,(H,23,27)(H,28,31,32)/b13-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 428.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(imidazo[1,2-a]pyridin-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).