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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C39H39ClN12O6 — CID 160506323

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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160506323) has the molecular formula C39H39ClN12O6 and a molecular weight of 807.27 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-(pyridin-4-ylmethylamino)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-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 160506323
• Molecular Formula: C39H39ClN12O6
• Molecular Weight: 807.27 g/mol
• Exact Mass: 806.28
• 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-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)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.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccncc4)nc23)C(=O)N1
• InChI: InChI=1S/C20H19N7O2.C19H20ClN5O4/c28-18-8-13(20(29)26-18)7-14-11-23-27-17(24-15-1-2-15)9-16(25-19(14)27)22-10-12-3-5-21-6-4-12;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/h3-7,9,11,15,24H,1-2,8,10H2,(H,22,25)(H,26,28,29);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b13-7+;10-6+
• InChIKey: QSLLWYPLKVABIB-NCGZTUFHSA-N
• XLogP: 4.46
• TPSA: 219.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.27
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 160506323) 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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)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.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccncc4)nc23)C(=O)N1.

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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is QSLLWYPLKVABIB-NCGZTUFHSA-N. The full InChI is InChI=1S/C20H19N7O2.C19H20ClN5O4/c28-18-8-13(20(29)26-18)7-14-11-23-27-17(24-15-1-2-15)9-16(25-19(14)27)22-10-12-3-5-21-6-4-12;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/h3-7,9,11,15,24H,1-2,8,10H2,(H,22,25)(H,26,28,29);6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27)/b13-7+;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-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 807.27 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 15 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-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160506323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).