3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide

C22H21FN6O2S — CID 137278887

IUPAC3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide
SMILESCCOc1cc(-c2cc(NCCc3cc4cccnc4cc3F)ncn2)sc1/C(N)=N/O
InChIInChI=1S/C22H21FN6O2S/c1-2-31-18-11-19(32-21(18)22(24)29-30)17-10-20(28-12-27-17)26-7-5-13-8-14-4-3-6-25-16(14)9-15(13)23/h3-4,6,8-12,30H,2,5,7H2,1H3,(H2,24,29)(H,26,27,28)
InChIKeyYXNKHEBAAXDPAI-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.04
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide

3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide (PubChem CID 137278887) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide
PubChem CID137278887
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide
SMILESCCOc1cc(-c2cc(NCCc3cc4cccnc4cc3F)ncn2)sc1/C(N)=N/O
InChIInChI=1S/C22H21FN6O2S/c1-2-31-18-11-19(32-21(18)22(24)29-30)17-10-20(28-12-27-17)26-7-5-13-8-14-4-3-6-25-16(14)9-15(13)23/h3-4,6,8-12,30H,2,5,7H2,1H3,(H2,24,29)(H,26,27,28)
InChIKeyYXNKHEBAAXDPAI-UHFFFAOYSA-N
XLogP4.04
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide 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 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide?
The IUPAC name of 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide (CID 137278887) is 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide?
The canonical SMILES for 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide is CCOc1cc(-c2cc(NCCc3cc4cccnc4cc3F)ncn2)sc1/C(N)=N/O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide?
The InChIKey is YXNKHEBAAXDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-2-31-18-11-19(32-21(18)22(24)29-30)17-10-20(28-12-27-17)26-7-5-13-8-14-4-3-6-25-16(14)9-15(13)23/h3-4,6,8-12,30H,2,5,7H2,1H3,(H2,24,29)(H,26,27,28).
What are the key properties of 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide?
3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide has a molecular weight of 452.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(7-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-N'-hydroxythiophene-2-carboximidamide is sourced from PubChem (CID 137278887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).