N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine

C23H16ClFN6O — CID 11640889

IUPAC4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyrimidin-2-amine
SMILESC1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=NC(=NC=C4)N)Cl
InChIInChI=1S/C23H16ClFN6O/c24-20-11-19(6-7-21(20)32-13-15-2-1-3-17(25)10-15)30-22-16(12-27-14-29-22)4-5-18-8-9-28-23(26)31-18/h1-3,6-12,14H,13H2,(H2,26,28,31)(H,27,29,30)
InChIKeyWRXRFFUVXFNKGG-UHFFFAOYSA-N
MW446.90 g/mol
LogP4.30
Rot. Bonds7

About N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine

N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine (PubChem CID 11640889) has the molecular formula C23H16ClFN6O and a molecular weight of 446.90 g/mol. Its IUPAC name is 4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine
PubChem CID11640889
Molecular FormulaC23H16ClFN6O
Molecular Weight446.90 g/mol
Exact Mass446.11
IUPAC Name4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyrimidin-2-amine
SMILESC1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=NC(=NC=C4)N)Cl
InChIInChI=1S/C23H16ClFN6O/c24-20-11-19(6-7-21(20)32-13-15-2-1-3-17(25)10-15)30-22-16(12-27-14-29-22)4-5-18-8-9-28-23(26)31-18/h1-3,6-12,14H,13H2,(H2,26,28,31)(H,27,29,30)
InChIKeyWRXRFFUVXFNKGG-UHFFFAOYSA-N
XLogP4.30
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity659

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Allitinib
CID 24739943
Epertinib
CID 46701811
5-{2-[4-({3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[2,3-d]pyrimidin-6-yl]ethynyl}pyrazin-2-amine
CID 11260603
5-{2-[4-({3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrazin-2-amine
CID 11420697
N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
6-[(3S)-3-aminobut-1-yn-1-yl]-N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}thieno[3,2-d]pyrimidin-4-amine
CID 25218694
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 122196556
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-phenylethynyl)pyrimidin-4-amine
CID 11502866
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887

Frequently Asked Questions

What is the IUPAC name of N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine?
The IUPAC name of N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine (CID 11640889) is 4-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine?
The canonical SMILES for N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine is C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=NC(=NC=C4)N)Cl.
What is the InChIKey of N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine?
The InChIKey is WRXRFFUVXFNKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O/c24-20-11-19(6-7-21(20)32-13-15-2-1-3-17(25)10-15)30-22-16(12-27-14-29-22)4-5-18-8-9-28-23(26)31-18/h1-3,6-12,14H,13H2,(H2,26,28,31)(H,27,29,30).
What are the key properties of N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine?
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine has a molecular weight of 446.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine is sourced from PubChem (CID 11640889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).