2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C29H35N9O3 — CID 66581793

About 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66581793) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 66581793
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NC(N)=NCCCNCc1ccc(-n2cc3cc(-c4cccc(NCC(=O)N5CCOCC5)c4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C29H35N9O3/c30-28(31)33-10-2-9-32-17-20-5-7-24(8-6-20)38-19-22-16-25(35-27(22)36-29(38)40)21-3-1-4-23(15-21)34-18-26(39)37-11-13-41-14-12-37/h1,3-8,15-16,19,32,34H,2,9-14,17-18H2,(H4,30,31,33)(H,35,36,40)
• InChIKey: WOCGLCBWHXFDKC-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 168.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66581793) is 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(-c4cccc(NCC(=O)N5CCOCC5)c4)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is WOCGLCBWHXFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c30-28(31)33-10-2-9-32-17-20-5-7-24(8-6-20)38-19-22-16-25(35-27(22)36-29(38)40)21-3-1-4-23(15-21)34-18-26(39)37-11-13-41-14-12-37/h1,3-8,15-16,19,32,34H,2,9-14,17-18H2,(H4,30,31,33)(H,35,36,40).

What are the key properties of 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 557.66 g/mol, XLogP of 1.40, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).