tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C35H38ClN11O6 — CID 159955390

IUPACtert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.CN(C)c1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H20ClN5O4.C16H18N6O2/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;1-21(2)12-7-13(18-11-3-4-11)22-15(19-12)10(8-17-22)5-9-6-14(23)20-16(9)24/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);5,7-8,11,18H,3-4,6H2,1-2H3,(H,20,23,24)/b10-6+;9-5+
InChIKeyOCQNBJUZHHPLII-UPGKOASPSA-N
MW744.21 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159955390) has the molecular formula C35H38ClN11O6 and a molecular weight of 744.21 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID159955390
Molecular FormulaC35H38ClN11O6
Molecular Weight744.21 g/mol
Exact Mass743.27
IUPAC Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.CN(C)c1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H20ClN5O4.C16H18N6O2/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;1-21(2)12-7-13(18-11-3-4-11)22-15(19-12)10(8-17-22)5-9-6-14(23)20-16(9)24/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);5,7-8,11,18H,3-4,6H2,1-2H3,(H,20,23,24)/b10-6+;9-5+
InChIKeyOCQNBJUZHHPLII-UPGKOASPSA-N
XLogP3.52
TPSA197.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.21
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)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 tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159955390) is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.CN(C)c1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is OCQNBJUZHHPLII-UPGKOASPSA-N. The full InChI is InChI=1S/C19H20ClN5O4.C16H18N6O2/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;1-21(2)12-7-13(18-11-3-4-11)22-15(19-12)10(8-17-22)5-9-6-14(23)20-16(9)24/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);5,7-8,11,18H,3-4,6H2,1-2H3,(H,20,23,24)/b10-6+;9-5+.
What are the key properties of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 744.21 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[7-(cyclopropylamino)-5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159955390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).