tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C46H58N14O8 — CID 158885908

About tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158885908) has the molecular formula C46H58N14O8 and a molecular weight of 935.06 g/mol. Its IUPAC name is tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158885908
• Molecular Formula: C46H58N14O8
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.46
• IUPAC Name: tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCNCC4)nc23)C(=O)N1
• InChI: InChI=1S/C28H37N7O6.C18H21N7O2/c1-27(2,3)40-25(38)33-11-9-32(10-12-33)20-15-22(34(19-7-8-19)26(39)41-28(4,5)6)35-23(30-20)18(16-29-35)13-17-14-21(36)31-24(17)37;26-16-8-11(18(27)23-16)7-12-10-20-25-15(21-13-1-2-13)9-14(22-17(12)25)24-5-3-19-4-6-24/h13,15-16,19H,7-12,14H2,1-6H3,(H,31,36,37);7,9-10,13,19,21H,1-6,8H2,(H,23,26,27)/b17-13+;11-7+
• InChIKey: JDPZAPCVSISIOK-QRELSISUSA-N
• XLogP: 3.26
• TPSA: 242.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158885908) is tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)OC(=O)N1CCN(c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCNCC4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is JDPZAPCVSISIOK-QRELSISUSA-N. The full InChI is InChI=1S/C28H37N7O6.C18H21N7O2/c1-27(2,3)40-25(38)33-11-9-32(10-12-33)20-15-22(34(19-7-8-19)26(39)41-28(4,5)6)35-23(30-20)18(16-29-35)13-17-14-21(36)31-24(17)37;26-16-8-11(18(27)23-16)7-12-10-20-25-15(21-13-1-2-13)9-14(22-17(12)25)24-5-3-19-4-6-24/h13,15-16,19H,7-12,14H2,1-6H3,(H,31,36,37);7,9-10,13,19,21H,1-6,8H2,(H,23,26,27)/b17-13+;11-7+.

What are the key properties of tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 935.06 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158885908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).