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

C51H56N16O6 — CID 158618829

About tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158618829) has the molecular formula C51H56N16O6 and a molecular weight of 989.11 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158618829
• Molecular Formula: C51H56N16O6
• Molecular Weight: 989.11 g/mol
• Exact Mass: 988.46
• IUPAC Name: tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)OC(=O)N(c1cc(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C28H32N8O4.C23H24N8O2/c1-28(2,3)40-27(39)35(20-7-8-20)24-16-22(34-12-10-33(11-13-34)21-6-4-5-9-29-21)31-25-19(17-30-36(24)25)14-18-15-23(37)32-26(18)38;32-21-12-15(23(33)28-21)11-16-14-25-31-20(26-17-4-5-17)13-19(27-22(16)31)30-9-7-29(8-10-30)18-3-1-2-6-24-18/h4-6,9,14,16-17,20H,7-8,10-13,15H2,1-3H3,(H,32,37,38);1-3,6,11,13-14,17,26H,4-5,7-10,12H2,(H,28,32,33)/b18-14+;15-11+
• InChIKey: HXSSNRXYHNSPMC-RSWVTIFBSA-N
• XLogP: 4.24
• TPSA: 233.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.11
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158618829) is tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)OC(=O)N(c1cc(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is HXSSNRXYHNSPMC-RSWVTIFBSA-N. The full InChI is InChI=1S/C28H32N8O4.C23H24N8O2/c1-28(2,3)40-27(39)35(20-7-8-20)24-16-22(34-12-10-33(11-13-34)21-6-4-5-9-29-21)31-25-19(17-30-36(24)25)14-18-15-23(37)32-26(18)38;32-21-12-15(23(33)28-21)11-16-14-25-31-20(26-17-4-5-17)13-19(27-22(16)31)30-9-7-29(8-10-30)18-3-1-2-6-24-18/h4-6,9,14,16-17,20H,7-8,10-13,15H2,1-3H3,(H,32,37,38);1-3,6,11,13-14,17,26H,4-5,7-10,12H2,(H,28,32,33)/b18-14+;15-11+.

What are the key properties of tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 989.11 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158618829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).