4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide

C30H36N8O3S — CID 163625236

About 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide

4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide (PubChem CID 163625236) has the molecular formula C30H36N8O3S and a molecular weight of 588.74 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide
• PubChem CID: 163625236
• Molecular Formula: C30H36N8O3S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.26
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide
• SMILES: CCC1=C(c2cnc(N)nc2)C2=C(N=C(N3CCOCC3)C1)N(C(=S)Nc1cccc(C(=O)N3CCOCC3)c1)CC2
• InChI: InChI=1S/C30H36N8O3S/c1-2-20-17-25(36-8-12-40-13-9-36)35-27-24(26(20)22-18-32-29(31)33-19-22)6-7-38(27)30(42)34-23-5-3-4-21(16-23)28(39)37-10-14-41-15-11-37/h3-5,16,18-19H,2,6-15,17H2,1H3,(H,34,42)(H2,31,32,33)
• InChIKey: HRLNGRBVQYCOTB-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide (CID 163625236) is 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide is CCC1=C(c2cnc(N)nc2)C2=C(N=C(N3CCOCC3)C1)N(C(=S)Nc1cccc(C(=O)N3CCOCC3)c1)CC2.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide?

The InChIKey is HRLNGRBVQYCOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3S/c1-2-20-17-25(36-8-12-40-13-9-36)35-27-24(26(20)22-18-32-29(31)33-19-22)6-7-38(27)30(42)34-23-5-3-4-21(16-23)28(39)37-10-14-41-15-11-37/h3-5,16,18-19H,2,6-15,17H2,1H3,(H,34,42)(H2,31,32,33).

What are the key properties of 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide?

4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide has a molecular weight of 588.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide is sourced from PubChem (CID 163625236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).