2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine

C24H32N8O — CID 122541110

About 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine

2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine (PubChem CID 122541110) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine
• PubChem CID: 122541110
• Molecular Formula: C24H32N8O
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.27
• IUPAC Name: 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine
• SMILES: NC(N)=NCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(C5CCNC5)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C24H32N8O/c25-23(26)28-11-9-18-2-1-3-20(29-18)15-4-6-19(7-5-15)32-14-17-12-21(16-8-10-27-13-16)30-22(17)31-24(32)33/h4-7,12,14,16,18,20,27,29H,1-3,8-11,13H2,(H4,25,26,28)(H,30,31,33)/t16?,18-,20-/m0/s1
• InChIKey: WUKDYPMCFJCQLD-WNPSOCMYSA-N
• XLogP: 1.64
• TPSA: 139.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine (CID 122541110) is 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine?

The canonical SMILES for 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine is NC(N)=NCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(C5CCNC5)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine?

The InChIKey is WUKDYPMCFJCQLD-WNPSOCMYSA-N. The full InChI is InChI=1S/C24H32N8O/c25-23(26)28-11-9-18-2-1-3-20(29-18)15-4-6-19(7-5-15)32-14-17-12-21(16-8-10-27-13-16)30-22(17)31-24(32)33/h4-7,12,14,16,18,20,27,29H,1-3,8-11,13H2,(H4,25,26,28)(H,30,31,33)/t16?,18-,20-/m0/s1.

What are the key properties of 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine?

2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine has a molecular weight of 448.58 g/mol, XLogP of 1.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,6S)-6-[4-(2-oxo-6-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]piperidin-2-yl]ethyl]guanidine is sourced from PubChem (CID 122541110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).