3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

C21H19ClFN5O2 — CID 53372342

IUPAC3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-15(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-18-6-5-14(23)10-17(18)22/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeySJRWENCUQZPHBO-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.64
Rot. Bonds6

About 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53372342) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53372342
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1
InChIInChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-15(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-18-6-5-14(23)10-17(18)22/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeySJRWENCUQZPHBO-UHFFFAOYSA-N
XLogP3.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
N-[2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenoxy)ethyl]-N-ethylacetamide
CID 5330526
PD 166285
CID 9916391
6-(2,6-dichlorophenyl)-2-({4-[2-(ethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327905
6-(2,6-dichlorophenyl)-2-({4-[2-(dimethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327906
(2-{4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]phenoxy}ethyl)diethylmethylammonium Iodide
CID 5327911
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 66
CID 5327912
Nav1.7-IN-2
CID 53348208
3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)-N-methylbenzamide
CID 44410704

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53372342) is 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is SJRWENCUQZPHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-24-20(29)13-3-2-4-15(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-18-6-5-14(23)10-17(18)22/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 427.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).