1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

C21H26FN5O2 — CID 56965963

IUPAC1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCOCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26FN5O2/c1-14-4-6-15(7-5-14)17-18-20(23)25-13-26-21(18)27(19(17)16(28)12-22)10-3-8-24-9-11-29-2/h4-7,13,24H,3,8-12H2,1-2H3,(H2,23,25,26)
InChIKeyUPTQGXMIZXGVSC-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.77
Rot. Bonds10

About 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (PubChem CID 56965963) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
PubChem CID56965963
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCOCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26FN5O2/c1-14-4-6-15(7-5-14)17-18-20(23)25-13-26-21(18)27(19(17)16(28)12-22)10-3-8-24-9-11-29-2/h4-7,13,24H,3,8-12H2,1-2H3,(H2,23,25,26)
InChIKeyUPTQGXMIZXGVSC-UHFFFAOYSA-N
XLogP2.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (CID 56965963) is 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is COCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The InChIKey is UPTQGXMIZXGVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14-4-6-15(7-5-14)17-18-20(23)25-13-26-21(18)27(19(17)16(28)12-22)10-3-8-24-9-11-29-2/h4-7,13,24H,3,8-12H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone has a molecular weight of 399.47 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is sourced from PubChem (CID 56965963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).