4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide

C29H36N10O2S — CID 59244433

About 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide

4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide (PubChem CID 59244433) has the molecular formula C29H36N10O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
• PubChem CID: 59244433
• Molecular Formula: C29H36N10O2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.27
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
• SMILES: CCN1CCN(C(=O)c2ccc(C)c(NC(=S)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
• InChI: InChI=1S/C29H36N10O2S/c1-3-36-8-10-37(11-9-36)26(40)20-5-4-19(2)23(16-20)33-29(42)39-7-6-22-24(21-17-31-27(30)32-18-21)34-28(35-25(22)39)38-12-14-41-15-13-38/h4-5,16-18H,3,6-15H2,1-2H3,(H,33,42)(H2,30,31,32)
• InChIKey: WDACMNNSDZXVRN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide (CID 59244433) is 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide is CCN1CCN(C(=O)c2ccc(C)c(NC(=S)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

The InChIKey is WDACMNNSDZXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O2S/c1-3-36-8-10-37(11-9-36)26(40)20-5-4-19(2)23(16-20)33-29(42)39-7-6-22-24(21-17-31-27(30)32-18-21)34-28(35-25(22)39)38-12-14-41-15-13-38/h4-5,16-18H,3,6-15H2,1-2H3,(H,33,42)(H2,30,31,32).

What are the key properties of 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide?

4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide has a molecular weight of 588.74 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-N-[5-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide is sourced from PubChem (CID 59244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).