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

C28H32N8O4 — CID 58196445

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(c1cc(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1
InChIInChI=1S/C28H32N8O4/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/h4-6,9,14,16-17,20H,7-8,10-13,15H2,1-3H3,(H,32,37,38)/b18-14+
InChIKeyYUEGPYPCIXFMPP-NBVRZTHBSA-N
MW544.62 g/mol
LogP2.78
Rot. Bonds5

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

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 (PubChem CID 58196445) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 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.

Molecular Properties

Compound Nametert-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
PubChem CID58196445
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(c1cc(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1
InChIInChI=1S/C28H32N8O4/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/h4-6,9,14,16-17,20H,7-8,10-13,15H2,1-3H3,(H,32,37,38)/b18-14+
InChIKeyYUEGPYPCIXFMPP-NBVRZTHBSA-N
XLogP2.78
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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?
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 (CID 58196445) 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.
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?
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 is CC(C)(C)OC(=O)N(c1cc(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.
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?
The InChIKey is YUEGPYPCIXFMPP-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H32N8O4/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/h4-6,9,14,16-17,20H,7-8,10-13,15H2,1-3H3,(H,32,37,38)/b18-14+.
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?
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 has a molecular weight of 544.62 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58196445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).