tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C40H39Cl2N11O6 — CID 158503027

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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158503027) has the molecular formula C40H39Cl2N11O6 and a molecular weight of 840.73 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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158503027
• Molecular Formula: C40H39Cl2N11O6
• Molecular Weight: 840.73 g/mol
• Exact Mass: 839.25
• IUPAC Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
• InChI: InChI=1S/C21H19ClN6O2.C19H20ClN5O4/c1-11-2-3-15(8-16(11)22)24-17-9-18(25-14-4-5-14)28-20(26-17)13(10-23-28)6-12-7-19(29)27-21(12)30;1-19(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/h2-3,6,8-10,14,25H,4-5,7H2,1H3,(H,24,26)(H,27,29,30);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b12-6+;10-6+
• InChIKey: HKCZYZBVAOXXKV-ZGBMJHQQSA-N
• XLogP: 6.16
• TPSA: 206.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.73
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158503027) 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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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.Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.

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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is HKCZYZBVAOXXKV-ZGBMJHQQSA-N. The full InChI is InChI=1S/C21H19ClN6O2.C19H20ClN5O4/c1-11-2-3-15(8-16(11)22)24-17-9-18(25-14-4-5-14)28-20(26-17)13(10-23-28)6-12-7-19(29)27-21(12)30;1-19(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/h2-3,6,8-10,14,25H,4-5,7H2,1H3,(H,24,26)(H,27,29,30);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b12-6+;10-6+.

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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 840.73 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 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-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158503027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).