tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate

About tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate

tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate (PubChem CID 58314168) has the molecular formula C24H29N7O6 and a molecular weight of 511.54 g/mol. Its IUPAC name is tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name	tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate
PubChem CID	58314168
Molecular Formula	C24H29N7O6
Molecular Weight	511.54 g/mol
Exact Mass	511.22
IUPAC Name	tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCOC(C(=O)Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1
InChI	InChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)30-6-7-36-16(12-30)22(34)28-17-10-18(26-15-4-5-15)31-20(27-17)14(11-25-31)8-13-9-19(32)29-21(13)33/h8,10-11,15-16,26H,4-7,9,12H2,1-3H3,(H,27,28,34)(H,29,32,33)/b13-8+
InChIKey	KXHJWEPTPLLNSQ-MDWZMJQESA-N
XLogP	1.31
TPSA	156.26 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate (CID 58314168) is tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(=O)Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1.

What is the InChIKey of tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is KXHJWEPTPLLNSQ-MDWZMJQESA-N. The full InChI is InChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)30-6-7-36-16(12-30)22(34)28-17-10-18(26-15-4-5-15)31-20(27-17)14(11-25-31)8-13-9-19(32)29-21(13)33/h8,10-11,15-16,26H,4-7,9,12H2,1-3H3,(H,27,28,34)(H,29,32,33)/b13-8+.

What are the key properties of tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate?

tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 511.54 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 58314168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).