3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

C31H36F3N9O — CID 149090619

About 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (PubChem CID 149090619) has the molecular formula C31H36F3N9O and a molecular weight of 607.69 g/mol. Its IUPAC name is 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.

Molecular Properties

• Compound Name: 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
• PubChem CID: 149090619
• Molecular Formula: C31H36F3N9O
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.30
• IUPAC Name: 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
• SMILES: [H]/N=C(\N)CCCCCCc1cccc(-n2cc3cc(-c4ccc(C(NC5CN(/C(N)=N/[H])C5)C(F)(F)F)cc4)[nH]c3nc2=O)c1
• InChI: InChI=1S/C31H36F3N9O/c32-31(33,34)27(39-23-17-42(18-23)29(37)38)21-12-10-20(11-13-21)25-15-22-16-43(30(44)41-28(22)40-25)24-8-5-7-19(14-24)6-3-1-2-4-9-26(35)36/h5,7-8,10-16,23,27,39H,1-4,6,9,17-18H2,(H3,35,36)(H3,37,38)(H,40,41,44)
• InChIKey: QSHFHSTVFQXFDF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 165.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?

The IUPAC name of 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (CID 149090619) is 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.

What is the SMILES notation for 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?

The canonical SMILES for 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is [H]/N=C(\N)CCCCCCc1cccc(-n2cc3cc(-c4ccc(C(NC5CN(/C(N)=N/[H])C5)C(F)(F)F)cc4)[nH]c3nc2=O)c1.

What is the InChIKey of 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?

The InChIKey is QSHFHSTVFQXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O/c32-31(33,34)27(39-23-17-42(18-23)29(37)38)21-12-10-20(11-13-21)25-15-22-16-43(30(44)41-28(22)40-25)24-8-5-7-19(14-24)6-3-1-2-4-9-26(35)36/h5,7-8,10-16,23,27,39H,1-4,6,9,17-18H2,(H3,35,36)(H3,37,38)(H,40,41,44).

What are the key properties of 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?

3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide has a molecular weight of 607.69 g/mol, XLogP of 4.58, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[3-[3-(7-amino-7-iminoheptyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is sourced from PubChem (CID 149090619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).