N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide

C21H21N7O3S — CID 58314331

About N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide

N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 58314331) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• PubChem CID: 58314331
• Molecular Formula: C21H21N7O3S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.14
• IUPAC Name: N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
• SMILES: NCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1
• InChI: InChI=1S/C21H21N7O3S/c22-5-6-23-21(31)16-4-3-15(32-16)14-9-17(25-13-1-2-13)28-19(26-14)12(10-24-28)7-11-8-18(29)27-20(11)30/h3-4,7,9-10,13,25H,1-2,5-6,8,22H2,(H,23,31)(H,27,29,30)/b11-7+
• InChIKey: MQEUJCCFEGQNMD-YRNVUSSQSA-N
• XLogP: 1.15
• TPSA: 143.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (CID 58314331) is N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is NCCNC(=O)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)s1.

What is the InChIKey of N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

The InChIKey is MQEUJCCFEGQNMD-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H21N7O3S/c22-5-6-23-21(31)16-4-3-15(32-16)14-9-17(25-13-1-2-13)28-19(26-14)12(10-24-28)7-11-8-18(29)27-20(11)30/h3-4,7,9-10,13,25H,1-2,5-6,8,22H2,(H,23,31)(H,27,29,30)/b11-7+.

What are the key properties of N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?

N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58314331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).