2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide

C22H30N10O2 — CID 66582192

About 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide

2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide (PubChem CID 66582192) has the molecular formula C22H30N10O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide
• PubChem CID: 66582192
• Molecular Formula: C22H30N10O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide
• SMILES: [H]/N=C(\N)N1CCOC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
• InChI: InChI=1S/C22H30N10O2/c23-20(24)28-7-1-6-27-11-14-2-4-16(5-3-14)32-12-15-10-17(29-19(15)30-22(32)33)18-13-31(21(25)26)8-9-34-18/h2-5,10,12,18,27H,1,6-9,11,13H2,(H3,25,26)(H4,23,24,28)(H,29,30,33)
• InChIKey: OIHSEALWXSGTNT-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 189.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide?

The IUPAC name of 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide (CID 66582192) is 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide.

What is the SMILES notation for 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide?

The canonical SMILES for 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide is [H]/N=C(\N)N1CCOC(c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1.

What is the InChIKey of 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide?

The InChIKey is OIHSEALWXSGTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10O2/c23-20(24)28-7-1-6-27-11-14-2-4-16(5-3-14)32-12-15-10-17(29-19(15)30-22(32)33)18-13-31(21(25)26)8-9-34-18/h2-5,10,12,18,27H,1,6-9,11,13H2,(H3,25,26)(H4,23,24,28)(H,29,30,33).

What are the key properties of 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide?

2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide has a molecular weight of 466.55 g/mol, XLogP of -0.27, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]morpholine-4-carboximidamide is sourced from PubChem (CID 66582192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).