2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C23H34FN7 — CID 146517318

IUPAC2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=CCC/C=C/NC1=C2C=CNC2N=C(NC2=CC(F)C(NCCN(C)CC)C=C2)N1
InChIInChI=1S/C23H34FN7/c1-4-6-7-8-12-26-21-18-11-13-27-22(18)30-23(29-21)28-17-9-10-20(19(24)16-17)25-14-15-31(3)5-2/h4,8-13,16,19-20,22,25-27H,1,5-7,14-15H2,2-3H3,(H2,28,29,30)/b12-8+
InChIKeyURVJFVNUBJVJDZ-XYOKQWHBSA-N
MW427.57 g/mol
LogP1.96
Rot. Bonds11

About 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 146517318) has the molecular formula C23H34FN7 and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID146517318
Molecular FormulaC23H34FN7
Molecular Weight427.57 g/mol
Exact Mass427.29
IUPAC Name2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC=CCC/C=C/NC1=C2C=CNC2N=C(NC2=CC(F)C(NCCN(C)CC)C=C2)N1
InChIInChI=1S/C23H34FN7/c1-4-6-7-8-12-26-21-18-11-13-27-22(18)30-23(29-21)28-17-9-10-20(19(24)16-17)25-14-15-31(3)5-2/h4,8-13,16,19-20,22,25-27H,1,5-7,14-15H2,2-3H3,(H2,28,29,30)/b12-8+
InChIKeyURVJFVNUBJVJDZ-XYOKQWHBSA-N
XLogP1.96
TPSA75.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine 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 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 146517318) is 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C=CCC/C=C/NC1=C2C=CNC2N=C(NC2=CC(F)C(NCCN(C)CC)C=C2)N1.
What is the InChIKey of 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is URVJFVNUBJVJDZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H34FN7/c1-4-6-7-8-12-26-21-18-11-13-27-22(18)30-23(29-21)28-17-9-10-20(19(24)16-17)25-14-15-31(3)5-2/h4,8-13,16,19-20,22,25-27H,1,5-7,14-15H2,2-3H3,(H2,28,29,30)/b12-8+.
What are the key properties of 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 427.57 g/mol, XLogP of 1.96, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-[ethyl(methyl)amino]ethylamino]-3-fluorocyclohexa-1,5-dien-1-yl]-4-N-[(1E)-hexa-1,5-dienyl]-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 146517318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).